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137-08-6

Basic Information
CAS No.: 137-08-6
Name: D-(+)-Pantothenic acid calcium salt
Article Data: 9
Molecular Structure:
Molecular Structure of 137-08-6 (D-(+)-Pantothenic acid calcium salt)
Formula: C18H32CaN2O10
Molecular Weight: 476.537
Synonyms: b-Alanine,N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), (R)-;(+)-Pantothenic acid calcium salt;Calcium D-(+)-N-(a,g-dihydroxy-b,b-dimethylbutyryl)-b-alaninate;Calcium D-(+)-pantothenate;Calcium D-pantothenate;b-Alanine,N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt (2:1);Calpan;Calpanate;Dextro calcium pantothenate;N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine calcium;NSC 36292;Pancal;Panthoject;Pantholin;Pantothenate calcium;Pantothenicacid calcium salt;Pantothenic acid hemicalcium salt;Vitamin B5 calcium salt;D-Calcium Pantothenate;Calcium,bis(pantothenato)- (7CI);Pantothenic acid, calcium salt (2:1), D- (8CI);
EINECS: 205-278-9
Density: 1.266 g/cm3
Melting Point: 190 °C
Boiling Point: 551.5 °C at 760 mmHg
Flash Point: 287.3 °C
Solubility: water: 50 mg/mL at 25 °C, clear, nearly colorless
Appearance: white crystalline powder
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-37/38-41-48
Safety: 24/25-45-36/37/39-26-22
Transport Information: 25kgs
PSA: 191.72000
LogP: -1.45900
Synthetic route
176374-84-8

D-pantolactone

36321-40-1

calcium beta-alaninate

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%
36321-40-1

calcium beta-alaninate

599-04-2

(R)-Pantolacton

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;
16690-93-0

sodium β-alaninate

599-04-2

(R)-Pantolacton

A

calcium pantoate

B

calcium panto-β-alanyl-β-alaninate

C

137-08-6

calcium (R)-pantothenate

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

calcium (R)-pantothenate

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;
137-08-6

calcium (R)-pantothenate

67-63-0

isopropyl alcohol

131205-05-5

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

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

p-Anisaldehyde dimethyl acetal

137-08-6

calcium (R)-pantothenate

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%
137-08-6

calcium (R)-pantothenate

67-64-1

acetone

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%
17612-91-8

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

137-08-6

calcium (R)-pantothenate

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%
1256166-26-3

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

137-08-6

calcium (R)-pantothenate

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%
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79-50-5
107-95-9
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    VB5

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  • Casno:

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Chemistry

IUPAC Name: calcium 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate 
Empirical Formula: C18H32CaN2O10
Molecular Weight: 476.5321g/mol
EINECS: 205-278-9 
Structure of Calcium pantothenate (CAS NO.137-08-6):

Melting Point: 190 °C
Flash Point: 287.3 °C
Enthalpy of Vaporization: 95.61 kJ/mol
Boiling Point: 551.5 °C at 760 mmHg
Vapour Pressure: 1.84E-14 mmHg at 25°C 
Solubility: H2O: 50 mg/mL at 25 °C, clear, nearly colorless
Stability: Stable, but may be moisture or air sensitive. Incompatible with strong acids, strong bases. 
Product Categories: Biochemistry;Ca (Calcium) Compounds;Classes of Metal Compounds;Typical Metal Compounds;Vitamins;Nutritional Supplements;Nutritional fortification substances 
Canonical SMILES: CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]
InChI: InChI=1S/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
InChIKey: FAPWYRCQGJNNSJ-UHFFFAOYSA-L

Uses

 Calcium Pantothenate is used as extender of Nutrition in animal feed.

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 920mg/kg (920mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940.
mouse LD50 intravenous 910mg/kg (910mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940.
mouse LD50 oral 10gm/kg (10000mg/kg)   Drugs in Japan Vol. 6, Pg. 599, 1982.
mouse LD50 subcutaneous 2700mg/kg (2700mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940.
rat LD50 intraperitoneal 820mg/kg (820mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940.
rat LD50 intravenous 830mg/kg (830mg/kg)   Drugs in Japan Vol. 6, Pg. 599, 1982.
rat LD50 oral > 10gm/kg (10000mg/kg)   Drugs in Japan Vol. 6, Pg. 599, 1982.
rat LD50 subcutaneous 3400mg/kg (3400mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940

RTECS  RU4375000

Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 20/21/22-37/38-41-48 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R37/38:Irritating to respiratory system and skin. 
R41:Risk of serious damage to the eyes. 
R48:Danger of serious damage to health by prolonged exposure.
Safety Statements: 24/25-45-36/37/39-26-22
S24/25:Avoid contact with skin and eyes. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S22:Do not breathe dust.
WGK Germany: 1
RTECS: RU4375000
F: 3-10

Specification

  Calcium pantothenate , its cas register number is 137-08-6. It also can be called Bis(pantothenato)calcium ; Ca-HOPA ;
 Calcii pantothenas ; Calcium D-pantothenate ; Calcium d-pantothenate ; Calcium, bis(pantothenato)- ; D-Calcium pantothenate calcium chloride double salt ; Dextro calcium pantothenate ; N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine calcium ; Pancal ; Panthoject ; Pantotenato calcico ; Pantothenate calcium ; Pantothenate de calcium ; Pantothenic acid, calcium salt ; Vitamin B5, calcium salt ; beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), (R)- . Calcium pantothenate (CAS NO.137-08-6) is a white crystalline powder.