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| CAS No.: | 137-08-6 |
|---|---|
| Name: | D-(+)-Pantothenic acid calcium salt |
| Molecular Structure: | |
|
|
|
| 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: |
 Xn
|
| 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 |
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| Conditions | Yield |
|---|---|
| Stage #1: calcium beta-alaninate In ethanol at 75℃; for 6h; Stage #2: D-pantolactone In ethanol at 75℃; for 16h; Temperature; | 96% |
| Conditions | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| In methanol Product distribution / selectivity; |
- 137-08-6, 867-80-1, 6381-62-0, 6381-63-1, 15773-29-2, 64789-49-7, 122484-60-0, 131346-21-9
calcium-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-β-alaninate
A
- 137-08-6
calcium (R)-pantothenate
B
- 137-08-6, 867-80-1, 6381-62-0, 6381-63-1, 15773-29-2, 64789-49-7, 122484-60-0, 131346-21-9
calcium (S)-pantothenate
| Conditions | Yield |
|---|---|
| In methanol; water at 35℃; Resolution of racemate; |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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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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: 
Xn
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.
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