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  • China Biggest Factory & Manufacturer supply D-Calcium Pantothenate (Vitamin B5) 500MT/Year

    Cas No: 137-08-6

  • USD $ 1.0-2.0 / Kilogram

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  • Vitamin B5 CAS 137-08-6 Calcium Pantothenate ,dl panthenol with factory supply

    Cas No: 137-08-6

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  • 137-08-6 Structure
  • Basic information

    1. Product Name: D-(+)-Pantothenic acid calcium salt
    2. Synonyms: (+)-PANTOTHENIC ACID CALCIUM SALT;PANTOTHENIC ACID CALCIUM SALT;(R)-(+)-N-(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-BETA-ALANINE HEMICALCIUM SALT;VITAMIN B5;VITAMIN B3/B5;(theta)-;beta-alanine,n-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-,calciumsalt(2:1),;calciampantothenate
    3. CAS NO:137-08-6
    4. Molecular Formula: 2C9H16NO5*Ca
    5. Molecular Weight: 476.53
    6. EINECS: 205-278-9
    7. Product Categories: Biochemistry;Ca (Calcium) Compounds;Classes of Metal Compounds;Typical Metal Compounds;Vitamins;Nutritional Supplements;Nutritional fortification substances;Aliphatics;Chiral Reagents;Intermediates & Fine Chemicals;Pharmaceuticals;Isolabel;Food additives;Pyridines ,Halogenated Heterocycles
    8. Mol File: 137-08-6.mol
    9. Article Data: 9
  • Chemical Properties

    1. Melting Point: 190 °C
    2. Boiling Point: 551.5 °C at 760 mmHg
    3. Flash Point: 145 °C
    4. Appearance: White or almost white/Powder
    5. Density: 1.266 g/cm3
    6. Refractive Index: 27 ° (C=5, H2O)
    7. Storage Temp.: 2-8°C
    8. Solubility: H2O: 50 mg/mL at 25 °C, clear, nearly colo
    9. Water Solubility: Soluble in water.
    10. Sensitive: Hygroscopic
    11. Stability: Stable, but may be moisture or air sensitive. Incompatible with strong acids, strong bases.
    12. Merck: 14,7015
    13. BRN: 3769272
    14. CAS DataBase Reference: D-(+)-Pantothenic acid calcium salt(CAS DataBase Reference)
    15. NIST Chemistry Reference: D-(+)-Pantothenic acid calcium salt(137-08-6)
    16. EPA Substance Registry System: D-(+)-Pantothenic acid calcium salt(137-08-6)
  • Safety Data

    1. Hazard Codes: Xn
    2. Statements: 20/21/22-37/38-41-48
    3. Safety Statements: 24/25-45-36/37/39-26-22
    4. WGK Germany: 1
    5. RTECS: RU4375000
    6. F: 3-10
    7. TSCA: Yes
    8. HazardClass: N/A
    9. PackingGroup: N/A
    10. Hazardous Substances Data: 137-08-6(Hazardous Substances Data)

137-08-6 Usage

Description

D-(+)-Pantothenic acid calcium salt, also known as calcium pantothenate, is a white crystalline powder that is a member of the B complex vitamins and an essential nutrient for the biosynthesis of coenzyme A in mammalian cells. It is found ubiquitously in all animal and plant tissues, with the richest common source being liver. It is synthesized by most green plants and microorganisms and is considered a β-alanine derivative of the asymmetric pantoic acid.

Uses

1. Used in Biochemical Studies:
D-(+)-Pantothenic acid calcium salt is used as a nutrient composition in tissue culture medium and is clinically used for the treatment of vitamin B deficiency, peripheral neuritis, and postoperative colic.
2. Used in Food Industry:
D-(+)-Pantothenic acid calcium salt is used as a food fortifier and is also used in infant food with a usage amount of 15-28 mg/kg. In the drink industry, the usage amount is 2-4 mg/kg.
3. Used in Pharmaceutical Industry:
This product is a vitamin drug and an integral part of coenzyme A. It is used for the treatment of vitamin B deficiency, peripheral neuritis, and postoperative colic. Its combined treatment with vitamin C can be used for the treatment of disseminated lupus erythematosus.
4. Used in Cosmetics Industry:
Calcium pantothenate is used as an emollient and to enrich creams and lotions in hair care preparations.
5. Used in Nutritional Supplements:
D-(+)-Pantothenic acid calcium salt can be used as a nutritional supplement, enhancing the flavor of shochu whiskey and preventing the crystallization of honey in winter.
6. Used in Feed Additives and Food Additives:
It is used as feed additives and food additives, being in line with Pharmacopoeia USP28/BP2003.
7. Used in the Synthesis of Coenzyme A:
D-(+)-Pantothenic acid calcium salt is the precursor product for the biosynthesis of coenzyme A. Due to the easy-deliquescence of pantothenic acid and other unstable properties, the calcium salt is used as a substitute.
8. Used in Special Dietary Foods:
Calcium Pantothenate is a nutrient and dietary supplement, which is the calcium chloride double salt of pantothenic acid. It is used in special dietary foods.
Chemical Properties:
D-(+)-Pantothenic acid calcium salt is a white crystalline powder that is hygroscopic and stable to light and air. Its aqueous solution is weakly alkaline, with a melting point of 195-196 °C (decomposition) and a specific rotation of [α]26D +28.2° (5%, water). It is soluble in water and glycerol and slightly soluble in acetone and ethanol.
Brand Names:
Calpan (BASF); Pantholin (Lilly).

Nutritional supplement

D-Calcium pantothenate as components of coenzyme A regulates the metabolism of protein, saccharide, and fat, and prevents diseases, which is indispensable substance for growth and development of domesticated creatures and fishes, for fatty synthesis and decomposition. The lack of D-calcium pantothenate would result in the slow growth of poultry and the malfunction of reproduction mechanisms. Therefore, D-calcium pantothenate as a growth factor is used in feed additives. In addition, D-calcium pantothenate is also as food enrichment widely used in food industries, sun as breakfast cereals, beverages, dietetic, and baby foods. D-Calcium pantothenate has the function of making antibodies and it plays an important role in the fight against pressure to maintain hair, skin and blood health, and also contributes to improving the deficiency and neuritis. Thus, it has broad medical value and has been applied in pharmaceutical industries that single-dose is used for pantothenic acid deficiency, complex of vitamins B and multivitamins are used for vitamin supplement, and other compounds with different components are widely used for gastrointestinal diseases, respiratory diseases, skin diseases, mental inactivity, neurasthenia, and so on.

Production method

Take isobutyraldehyde as raw material; carry out hydroxymethylation, addition reaction, hydrolysis, acidification, lactonization and acylation to derive the final product. Formaldehyde and anhydrous potassium carbonate are sent into the reaction pot. At 14-20 °C, it is added dropwise of isobutyraldehyde. After the completion of the addition, incubate for stirring reaction for 3h, and then stand at 14-18 °C for 0.5 h to obtain the upper oil-2, 2-dimethyl-3-hydroxypropionaldehyde. 2, 2-dimethyl-3-hydroxypropanal is dissolved in 4 times the water while the sodium cyanide is dissolved in 6 times the water and calcium chloride dissolved in 2 times the water. The above solutions are successively added into the reaction pot. 50% sulfuric acid solution was added under stirring at 60-65 ° C for 6h; then being heated to 80-85 °C for 3h and subject to vacuum concentration to being thick. 95% ethanol was added to precipitate the inorganic salt and filtrate. After the recovery of ethanol through distillation under reduced pressure, collect the fractions of 130-145C (1.33-2.39 Kpa), namely ?-butyrolactone. Then, β-aminopropionic acid, 5/6 methanol and lime were successively added to the reactor. Raise the temperature to 40 °C, and the reaction was stirred for 2 hours. The reaction mixture was allowed to stand for while before the supernatant was filtered by filtration. The solid residue in the pot was washed with 1/6 methanol and then filtered. The filtrate is placed in another reaction pot, being added of γ-butyrolactone for stirring and dissolving in room temperature for 40 h reaction to generate calcium pantothenate. Stirring with water and cooling to-5-0 °C, and add seed crystal for stirring of 24 hours, filter to obtain the dextro calcium pantothenate. 2/3 the amount of calcium pantothenate and calcium p-pantothenate are thrown into the reaction pot; add methanol and water, heat to 40 °C for stirring dissolving and filter upon being hot. The filtrate is cooled to 15 °C, added of a small amount of calcium L-pantothenate and crystal for 2h. When the specific rotation is up to +6 °-+8 °, separate the crystal, and wash with a small amount of methanol to obtain the L-calcium p-pantothenate (still used for resolution). The remaining 1/3 racemic calcium pantothenate was dissolved in a filtrate of 35-40 ° C, filtered and cooled to 15 ° C. A small amount of calcium p-pantothenate was added and the crystals were incubated for 2 hours. Crystals were separated when the specific rotation was-0.8 °--0.6 °, washed with a small amount of methanol and dried in vacuo to give calcium dextrate. It is derived through the heating and condensation between calcium β-alanine and α-hydroxy β, β-dimethyl-γ-butyl ester.

Toxicity

LD50>10 g/kg (rat, oral); GRAS (FDA, § 182.5212, §184.1212, 2000);

Usage limit

GMP as the limit (FDA &184.1212, 2000); 1% in general food (calculated based on calcium excluding special nutritional supplements; Japan, 1993);

Hazards & Safety Information

Category: Toxic substances Toxicity classification: Low toxicity Acute toxicity: Oral-rat LD50: 10000 mg/kg; oral-mouse LD50: 10000 mg/kg Flammability and Hazardous characteristics: Thermal decomposition releases toxic nitrogen oxides Storage and transport characteristics Treasury: low temperature, ventilated and dry Fire extinguishing agent:? water, carbon dioxide, dry powder, foam

Originator

Calcium D-Pantothenate,Arocor Holdings Inc.

History

Pantothenic acid (PA), also known as vitamin B5, is essential to all forms of life. Its name is derived from the Greek word pantos that means “everywhere”, which is appropriate for this widely, distributed vitamin.

Reactions

Pantothenic acid is a constituent of coenzyme A, which participates in numerous enzyme reactions. CoA was discovered as an essential cofactor for the acetylation of sulfanilamide in the liver and of choline in the brain.

Manufacturing Process

A mixture of 288 g (4 mols) of isobutyraldehyde, 288 g of methanol was cooled to 10°C and 170 g (2 mols) of 36.6% formalin containing 8.5 g (3% based on isobutyraldehyde) of sodium hydroxide was added dropwise over a 55 minute period to produce alpha,alpha-dimethyl-beta-hydroxy-propionaldehyde. The mixture was stirred for an additional 2 hours at 10-15°C and then contacted with acetic acid to neutralize the catalyst. The excess isobutyraldehyde and methanol were stripped off at a kettle temperature of 50°C at 25 mm. To the residual α,α-dimethyl-beta-hydroxypropionaldehyde a mixture of 260 ml of methanol and 2 g (0.75%) sodium cyanide was added and the solution cooled to 10°C before adding 59.4 g (2.2 mols) of hydrogen cyanide dropwise over a 35 minute period to produce α,γ-dihydroxy-β,β- dimethylbutyronitrile. The mixture was stirred at 10°C for one hour period and then contacted with acetic acid to neutralize the catalyst before stripping off the excess methanol to a kettle temperature of 45°C at 18 mm. The crude cyanohydrin was then hydrolysed by heating with 4 mols of concentrated hydrochloric acid at 80°C for 2 hours, then diluting with an equal volume of water and heating at 100°C for an additional 8 hours. The aqueous mixture was extracted continuously with ethylene dichloride. The solvent was removed, and pantolactone (B. P. 131°C/19 mm, M.P. 61-77°C, 96.5% purity by saponification) was obtained by distillation in 71.5% yield based on formaldehyde and 55% efficiency based on isobutyraldehyde.26 grams of racemic pantolactone (0.2 mol) and 1.1 grams of sodium methoxide (0.02 mol) contained in 30 ml of methanol, were added to 78.8 grams of 1-brucine (0.2 mol) contained in 156 ml of methanol. The resulting mixture was refluxed for 1.5 hours and allowed to stand at room temperature overnight. After centrifuging, washing with methanol and drying, 65.4 grams of D-(-)-pantolactone 1-brucine (62% of theory based upon all of the racemic pantolactone) melting at 203° to 206°C were obtained. Upon chilling the mother liquor, 13.46 grams of additional complex melting at 175° to 177°C were obtained.D-(-)-Pantolactone was obtained from the complex in the following manner. The 65.4 grams of complex obtained above were treated with 65 ml of chloroform and 5.35 grams of sodium hydroxide contained in 35 ml of water for one hour at room temperature. The aqueous layer was extracted 6 times with 20 ml portions of chloroform in order to remove the brucine. The sodium pantoate contained in the aqueous layer was relactonized by treatment with 11 ml of concentrated hydrochloric acid. Extraction of the crude D-(-)- pantolactone yielded 15.29 grams. This material was then recrystallized from 7 ml of methyl isobutyl ketone and 7 ml hexane thereby yielding 9.77 grams of D-(-)-pantolactone (37% of theory). The αD25 was -44.8°.Into a vessel equipped with an agitator and reflux condenser are placed approximately 52 parts by weight of α-hydroxy-β,β-di-methyl-γ-butyrolactone, approximately 36 parts by weight of β-alanine, about 40 parts by weight of diethylamine and about 100 parts by weight of anhydrous methanol. The mixture is stirred and refluxed for about 12 hours until the reaction is complete as evidenced by the dissolution of the β-alanine. To this resulting mass is gradually added 8 parts by weight of calcium metal nodules or pellets and refluxing continued until the metal is dissolved. The diethylamine and alcohol are distilled off until the residue becomes viscous. The viscous residue is dried under vacuum at 100°C. The solid residue recovered, as biologically assayed, indicated a 91% yield of calcium pantothenate.

Therapeutic Function

Vitamin

Biochem/physiol Actions

The calcium salts of panthenol are commonly used for pharmaceutical preparations. Pantothenate is a component of coenzyme A and is useful in its synthesis. Pantothenic acid is also involved in the synthesis of heme, cholesterol and fatty acids. Since vitamin B5 is found in all foods, its deficiency is not commonly observed.

Clinical Use

The only therapeutic indication for pantothenic acid is intreatment of a known or suspected deficiency of this vitamin.Because of the ubiquitous nature of pantothenic acid, deficiencystates of this vitamin are only seen experimentally byuse of synthetic diets devoid of the vitamin, by use of thevitamin antagonist, ω-methylpantothenic, or both. In a 1991review, Tahiliani and Beinlich described that the mostcommon symptoms associated with pantothenic acid deficiencywere headache, fatigue, and a sensation of weakness.Sleep disturbances and gastrointestinal disturbances, amongothers, were also noted. The most likely setting for pantothenicacid deficiency is in the setting of alcoholism wherea multiple vitamin deficiency exists confounding the exactrole of the pantothenic acid deficiency as compared to theother vitamins. Because a deficiency of a single B vitamin israre, pantothenic acid is commonly formulated in multivitaminor B-complex preparations.

Safety Profile

Moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. Mildly toxic by ingestion. A vitamin. See also CALCIUM COMPOUNDS. When heated to decomposition it emits toxic fumes of NOx.

Purification Methods

The salt crystallises as needles from MeOH, EtOH or isoPrOH (with 0.5mol of isoPrOH). It is moderately hygroscopic. The S-benzylisothiuronium salt has m 151-152o (149o when crystallised from Me2CO). [Kagan et al. J Am Chem Soc 79 3545 1957, Wilson et al. J Am Chem Soc 76 5177 1954, Stiller & Wiley J Am Chem Soc 63 1239 1941, Beilstein 4 IV 2569.]

Check Digit Verification of cas no

The CAS Registry Mumber 137-08-6 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 1,3 and 7 respectively; the second part has 2 digits, 0 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 137-08:
(5*1)+(4*3)+(3*7)+(2*0)+(1*8)=46
46 % 10 = 6
So 137-08-6 is a valid CAS Registry Number.
InChI:InChI=1/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m11./s1

137-08-6 Well-known Company Product Price

  • Brand
  • (Code)Product description
  • CAS number
  • Packaging
  • Price
  • Detail
  • TCI America

  • (P0012)  Calcium D-Pantothenate  >98.0%(T)

  • 137-08-6

  • 25g

  • 260.00CNY

  • Detail
  • TCI America

  • (P0012)  Calcium D-Pantothenate  >98.0%(T)

  • 137-08-6

  • 100g

  • 570.00CNY

  • Detail
  • TCI America

  • (P0012)  Calcium D-Pantothenate  >98.0%(T)

  • 137-08-6

  • 500g

  • 1,400.00CNY

  • Detail
  • Alfa Aesar

  • (A16609)  D-Pantothenic acid calcium salt, 98%   

  • 137-08-6

  • 100g

  • 379.0CNY

  • Detail
  • Alfa Aesar

  • (A16609)  D-Pantothenic acid calcium salt, 98%   

  • 137-08-6

  • 500g

  • 1328.0CNY

  • Detail
  • Sigma-Aldrich

  • (PHR1232)  Calcium-d-pantothenate  pharmaceutical secondary standard; traceable to USP and PhEur

  • 137-08-6

  • PHR1232-500MG

  • 732.19CNY

  • Detail
  • Sigma-Aldrich

  • (C0400000)  Calciumpantothenate  European Pharmacopoeia (EP) Reference Standard

  • 137-08-6

  • C0400000

  • 1,880.19CNY

  • Detail
  • USP

  • (1087009)  CalciumPantothenate  United States Pharmacopeia (USP) Reference Standard

  • 137-08-6

  • 1087009-200MG

  • 4,662.45CNY

  • Detail
  • Supelco

  • (47867)  D-Pantothenicacidhemicalciumsalt  analytical standard

  • 137-08-6

  • 000000000000047867

  • 195.39CNY

  • Detail
  • Sigma

  • (21210)  D-Pantothenicacidhemicalciumsalt  ≥99.0%

  • 137-08-6

  • 21210-5G-F

  • 276.12CNY

  • Detail
  • Sigma

  • (21210)  D-Pantothenicacidhemicalciumsalt  ≥99.0%

  • 137-08-6

  • 21210-25G-F

  • 470.34CNY

  • Detail
  • Sigma

  • (21210)  D-Pantothenicacidhemicalciumsalt  ≥99.0%

  • 137-08-6

  • 21210-100G-F

  • 890.37CNY

  • Detail

137-08-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name D-(+)-Pantothenic acid calcium salt

1.2 Other means of identification

Product number -
Other names calcium d-pantothenate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Skin Conditioning Agents
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:137-08-6 SDS

137-08-6Synthetic route

D-pantolactone
176374-84-8

D-pantolactone

calcium beta-alaninate
36321-40-1

calcium beta-alaninate

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

Conditions
ConditionsYield
Stage #1: calcium beta-alaninate In ethanol at 75℃; for 6h;
Stage #2: D-pantolactone In ethanol at 75℃; for 16h; Temperature;
96%
calcium beta-alaninate
36321-40-1

calcium beta-alaninate

(R)-Pantolacton
599-04-2

(R)-Pantolacton

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

Conditions
ConditionsYield
With sodium chloride; calcium oxide Reagent/catalyst; Milling;71%
Stage #1: (R)-Pantolacton In methanol for 1h; Heating; Large scale; Green chemistry;
Stage #2: calcium beta-alaninate In methanol for 2h; Reflux; Large scale; Green chemistry;
sodium β-alaninate
16690-93-0

sodium β-alaninate

(R)-Pantolacton
599-04-2

(R)-Pantolacton

A

calcium pantoate

calcium pantoate

B

calcium panto-β-alanyl-β-alaninate

calcium panto-β-alanyl-β-alaninate

C

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

Conditions
ConditionsYield
In methanol Product distribution / selectivity;
Conditions
ConditionsYield
In methanol; water at 35℃; Resolution of racemate;
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

pantothenic acid
79-83-4

pantothenic acid

Conditions
ConditionsYield
With oxalic acid In water at 20℃; for 2h;95.11%
With (1S)-10-camphorsulfonic acid; trifluoroacetic acid at 0℃;
With Amberlite IR-120 In water Inert atmosphere;
With oxalic acid In water at 20℃; for 2h;
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

isopropyl alcohol
67-63-0

isopropyl alcohol

(R)-isopropyl 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate
131205-05-5

(R)-isopropyl 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

Conditions
ConditionsYield
With hydrogenchloride In water at 0 - 20℃; Reflux;90%
p-Anisaldehyde dimethyl acetal
2186-92-7

p-Anisaldehyde dimethyl acetal

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

3-{[(4R)-2-(p-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]carbonylamino}propionic acid
864239-47-4

3-{[(4R)-2-(p-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]carbonylamino}propionic acid

Conditions
ConditionsYield
Stage #1: calcium (R)-pantothenate With sulfuric acid In N,N-dimethyl-formamide for 1h; Inert atmosphere;
Stage #2: p-Anisaldehyde dimethyl acetal In N,N-dimethyl-formamide for 16h; Inert atmosphere;
75%
Stage #1: calcium (R)-pantothenate With sulfuric acid In acetone at 20℃; for 2h;
Stage #2: p-Anisaldehyde dimethyl acetal With toluene-4-sulfonic acid In acetone at 20℃; for 37h;
34%
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

acetone
67-64-1

acetone

3-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]carbonylamino}propionic acid
167308-62-5

3-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]carbonylamino}propionic acid

Conditions
ConditionsYield
With toluene-4-sulfonic acid at 20℃; for 16h; Inert atmosphere; Molecular sieve;73%
With toluene-4-sulfonic acid at 20℃; for 18h; Molecular sieve;55%
With toluene-4-sulfonic acid at 20℃; Molecular sieve;36.8%
1-[(2-aminoethyl)sulfanyl]ethan-1-one hydrochloride
17612-91-8

1-[(2-aminoethyl)sulfanyl]ethan-1-one hydrochloride

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

(R)-S-(2-(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido)ethyl) ethanethioate
6098-36-8

(R)-S-(2-(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido)ethyl) ethanethioate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N,N-tetramethyluroniumhexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 1h;73%
(E)-4-(phenylsulfonyl)but-3-en-1-amine hydrochloride
1256166-26-3

(E)-4-(phenylsulfonyl)but-3-en-1-amine hydrochloride

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

(R,E)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-3-(4-(phenylsulfonyl)but-3-enylamino)propyl)-butanamide
1245941-20-1

(R,E)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-3-(4-(phenylsulfonyl)but-3-enylamino)propyl)-butanamide

Conditions
ConditionsYield
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 0 - 20℃;64%
tert-butyl (E)-5-aminopent-2-enoate hydrochloride
1256165-12-4

tert-butyl (E)-5-aminopent-2-enoate hydrochloride

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

tert-butyl (R,E)-5-(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido)pent-2-enoate
1245941-17-6

tert-butyl (R,E)-5-(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido)pent-2-enoate

Conditions
ConditionsYield
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 0 - 20℃;59%
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

2,2-dimethoxy-propane
77-76-9

2,2-dimethoxy-propane

3-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]carbonylamino}propionic acid
167308-62-5

3-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]carbonylamino}propionic acid

Conditions
ConditionsYield
With oxalic acid In acetone for 20h; Molecular sieve; Inert atmosphere; Reflux;52%
ethanol
64-17-5

ethanol

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

ethyl D-pantothenate
10527-68-1

ethyl D-pantothenate

Conditions
ConditionsYield
With sulfuric acid Reflux; Inert atmosphere;35%
With sulfuric acid Reflux;
C21H42N4O5S

C21H42N4O5S

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

C30H57N5O9S

C30H57N5O9S

Conditions
ConditionsYield
With 4-methyl-morpholine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate In N,N-dimethyl-formamide at 20℃;35%
C19H31N3O6
1620159-28-5

C19H31N3O6

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

C28H46N4O10
1620159-36-5

C28H46N4O10

Conditions
ConditionsYield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane20%
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

2-hexyldecanoic acid chloride
74918-57-3

2-hexyldecanoic acid chloride

3-[N-(4-(2-hexyldecanoyl)oxy-3,3-dimethyl-2-hydroxybutyryl)amino]propionic acid

3-[N-(4-(2-hexyldecanoyl)oxy-3,3-dimethyl-2-hydroxybutyryl)amino]propionic acid

Conditions
ConditionsYield
With pyridine; dmap In tetrahydrofuran at 50℃; for 6.5h;11.4%
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

n-hexadecanoyl chloride
112-67-4

n-hexadecanoyl chloride

3-[N-(4-hexadecanoyloxy-3,3-dimethyl-2-hydroxybutyryl)amino]propionic acid

3-[N-(4-hexadecanoyloxy-3,3-dimethyl-2-hydroxybutyryl)amino]propionic acid

Conditions
ConditionsYield
With pyridine; dmap In tetrahydrofuran at 25℃; for 6.5h;9.5%
2,2'-dithio-bis[ethylamine]
51-85-4

2,2'-dithio-bis[ethylamine]

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

Conditions
ConditionsYield
(i) Et3N, oxalic acid, (ii) ClCO2Et, DMF, (iii) /BRN= 1736027/, MeOH; Multistep reaction;
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

3-amino propanoic acid
107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
In water; sodium chloride at 18℃; Product distribution; Irradiation; other temperature;
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

cyclohexanone
108-94-1

cyclohexanone

3-[((R)-3,3-Dimethyl-1,5-dioxa-spiro[5.5]undecane-2-carbonyl)-amino]-propionic acid
215168-67-5

3-[((R)-3,3-Dimethyl-1,5-dioxa-spiro[5.5]undecane-2-carbonyl)-amino]-propionic acid

Conditions
ConditionsYield
With 3 Angstroem MS; sulfuric acid; orthoformic acid triethyl ester 1.) 100 deg C, 5 min, 2. ) dioxane, 0 deg C to rt, overnight; Yield given. Multistep reaction;
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

A

2,2-dimethyl-3-hydroxypropionaldehyde
597-31-9

2,2-dimethyl-3-hydroxypropionaldehyde

B

carbon dioxide
124-38-9

carbon dioxide

C

calcium beta-alaninate
36321-40-1

calcium beta-alaninate

Conditions
ConditionsYield
With sodium hydroxide; potassium permanganate; sodium perchlorate In water at 25℃; for 8h; Kinetics; Further Variations:; Reagents; Temperatures;
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

zinc(II) sulfate
7733-02-0

zinc(II) sulfate

Zn(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)2*H2O

Zn(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)2*H2O

Conditions
ConditionsYield
In water byproducts: CaSO4; addn. of 0.01 mol ZnSO4 soln. to a soln. of 0.01 mol Ca-pantothenate in water; filtration of CaSO4; evaporation to dryness in a water bath;; extraction by ethanol with heating in a water bath; evaporation to dryness; washing with ethanol and ether; elem. anal.;;
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

copper(II) sulfate
7758-99-8

copper(II) sulfate

Cu(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)2*H2O

Cu(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)2*H2O

Conditions
ConditionsYield
In water byproducts: CaSO4; addn. of 0.01 mol CuSO4 soln. to a soln. of 0.01 mol Ca-pantothenate in water; filtration of CaSO4; evaporation to dryness in a water bath;; extraction by ethanol with heating in a water bath; evaporation to dryness; washing with ethanol and ether; elem. anal.;;
nickel(II) sulphate

nickel(II) sulphate

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

Ni(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)2(H2O)2*2H2O

Ni(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)2(H2O)2*2H2O

Conditions
ConditionsYield
In water byproducts: CaSO4; addn. of 0.01 mol NiSO4 soln. to a soln. of 0.01 mol Ca-pantothenate in water; filtration of CaSO4; evaporation to dryness in a water bath;; extraction by ethanol with heating in a water bath; evaporation to dryness; washing with ethanol and ether; elem. anal.;;
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

cobalt(II) chloride
7646-79-9

cobalt(II) chloride

Co(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)Cl(H2O)

Co(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)Cl(H2O)

Conditions
ConditionsYield
In water addn. of a satd. aq. soln. of 0.02 mol CoCl2 soln. to a soln. of 0.01 mol Ca-pantothenate in water; addn. of acetone; pptn.; separation;; washing with acetone and ether; elem. anal.;;
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

nickel dichloride

nickel dichloride

Ni(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)Cl(H2O)3

Ni(OCO(CH2)2NHC(O)CH(OH)C(CH3)2CH2OH)Cl(H2O)3

Conditions
ConditionsYield
In water addn. of a satd. aq. soln. of 0.02 mol NiCl2 soln. to a soln. of 0.01 mol Ca-pantothenate in water; addn. of acetone; pptn.; separation;; washing with acetone and ether; elem. anal.;;
(E)-5-amino-1-phenylpent-2-en-1-one trifluoroacetate salt
1256165-14-6

(E)-5-amino-1-phenylpent-2-en-1-one trifluoroacetate salt

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

(R,E)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-3-(5-oxo-5-phenylpent-3-enylamino)propyl)-butanamide
1245941-18-7

(R,E)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-3-(5-oxo-5-phenylpent-3-enylamino)propyl)-butanamide

Conditions
ConditionsYield
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 0 - 20℃;0.263 g
(E)-4-(methylsulfonyl)but-3-en-1-amine hydrochloride
1256166-02-5

(E)-4-(methylsulfonyl)but-3-en-1-amine hydrochloride

calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

(R,E)-2,4-dihydroxy-3,3-dimethyl-N-(3-(4-(methylsulfonyl)but-3-enylamino)-3-oxopropyl)-butanamide
1245941-19-8

(R,E)-2,4-dihydroxy-3,3-dimethyl-N-(3-(4-(methylsulfonyl)but-3-enylamino)-3-oxopropyl)-butanamide

Conditions
ConditionsYield
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 0 - 20℃;0.174 g
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

(4R)-N-(3-((4-((tert-butyldimethylsilyl)oxy)-4-(2-nitrophenyl)butyl)amine)-3-oxo-propyl)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
1401067-68-2

(4R)-N-(3-((4-((tert-butyldimethylsilyl)oxy)-4-(2-nitrophenyl)butyl)amine)-3-oxo-propyl)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: oxalic acid / acetone / 20 h / Molecular sieve; Inert atmosphere; Reflux
2: dicyclohexyl-carbodiimide; 4-hydroxybenzotriazole / N,N-dimethyl-formamide / 19 h / 5 - 20 °C / Inert atmosphere
View Scheme
calcium (R)-pantothenate
137-08-6

calcium (R)-pantothenate

(4R)-N-(3-((4-(2-aminophenyl)-4-((tert-butyldimethylsilyl)oxy)-butyl)amino)-3-oxopropyl)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
1401067-69-3

(4R)-N-(3-((4-(2-aminophenyl)-4-((tert-butyldimethylsilyl)oxy)-butyl)amino)-3-oxopropyl)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: oxalic acid / acetone / 20 h / Molecular sieve; Inert atmosphere; Reflux
2: dicyclohexyl-carbodiimide; 4-hydroxybenzotriazole / N,N-dimethyl-formamide / 19 h / 5 - 20 °C / Inert atmosphere
3: 10% Pd/C; hydrogen / ethyl acetate / 20 h / 20 °C / Inert atmosphere
View Scheme

137-08-6Relevant articles and documents

Recycling method of beta,beta-iminodipropionitrile and application

-

Paragraph 0093; 0098-0099; 0122; 0127-0128; 0132-0136, (2021/05/26)

The invention provides a recycling method of beta,beta-iminodipropionitrile and application, and relates to the technical field of waste recycling. According to the recycling method, by adopting a specific reaction synthesis route, the beta,beta-iminodipropionitrile finally generates calcium pantothenate with wide application, and the recycling method not only reduces hazardous waste emission and treatment and lowers the hazardous waste treatment cost, but also realizes the purpose of turning waste into wealth from beta,beta-iminodipropionitrile, and the utilization value of beta,beta-iminodipropionitrile is greatly improved. The invention further provides application of the recycling method of the beta,beta-iminodipropionitrile, and in view of the advantages of the recycling method of the beta,beta-iminodipropionitrile, a new process route is provided for preparing calcium pantothenate.

Methods for synthesizing Beta-calcium aminopropionate and D-calcium pantothenate

-

Paragraph 0049-0054; 0064; 0065; 0066; 0067; 0068; 0069, (2018/06/26)

The invention relates to the field of biochemical engineering, and discloses methods for synthesizing Beta-calcium aminopropionate and D-calcium pantothenate. According to the methods, acrylonitrile is utilized to react with liquid ammonia to prepare Beta-aminopropionitrile; nitrilase is utilized to catalyze to hydrolyze the Beta-aminopropionitrile to generate Beta-aminopropionic acid, afterwards,the Beta-aminopropionic acid reacts with a calcifying agent to synthesize the Beta-calcium aminopropionate, then the Beta-calcium aminopropionate generates an acylation reaction with D-pantolactone,and the D-calcium pantothenate is obtained by filtration and drying. The synthesis methods provided by the invention do not need to use a strong base to hydrolyze the Beta-aminopropionitrile, also donot need to use ion exchange resin to extract the Beta-aminopropionic acid, are used for effectively reducing the generation of a by-product salt, is easily amplified, is used for realizing continuousproduction, and has a quite good industrial application prospect, and a technique is simple, convenient, easy and feasible.

PROCESS FOR THE SYNTHESIS OF NA- BETA-ALANINATE AND CALCIUM PANTOTHENATE

-

Page/Page column 8; 10; 12-14, (2009/03/07)

In a process for the preparation of Na-β-alaninate from β-amino-propionitrile ready for the condensation with pantolactone to pantothenate the improvement of obtaining Na-β-alaninate as a solution in an alcohol, which improvement comprises carrying out the hydrolysis of β-amino-propionitrile in water and then making a solvent exchange from water to an alcohol, thus achieving that the final β-alaninate mixture contains side- or by-products in amounts only, which do not negatively influence the-pantothenate quality.

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