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| CAS No.: | 63409-48-3 |
|---|---|
| Name: | PANTOTHENIC ACID CALCIUM SALT MONOHYDRATE |
| Molecular Structure: | |
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| Formula: | C18H32CaN2O10 |
| Molecular Weight: | 494.5474 |
| Synonyms: | b-Alanine,N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), monohydrate(9CI);b-Alanine,N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), monohydrate, (?à)-; |
| Melting Point: | 138 °C (dec.)(lit.) |
| Boiling Point: | 551.5 °C at 760 mmHg |
| Flash Point: | 287.3 °C |
| Appearance: | White powder, slightly hygroscopic |
| PSA: | 191.72000 |
| LogP: | -1.45900 |
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Specification
The Calcium pantothenate hydrate, with the CAS registry number 63409-48-3, is also known as beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), monohydrate. It belongs to the product categories of Vitamins and Derivatives; Biochemistry; Ca (Calcium) Compounds; Classes of Metal Compounds; Typical Metal Compounds; Vitamins. This chemical's molecular formula is C18H32CaN2O10 and molecular weight is 476.53. Its IUPAC name is called calcium 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate.
Physical properties of Calcium pantothenate hydrate: (1)ACD/LogP: -0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.23; (4)ACD/LogD (pH 7.4): -3.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Flash Point: 287.3 °C; (13)Enthalpy of Vaporization: 95.61 kJ/mol; (14)Boiling Point: 551.5 °C at 760 mmHg; (15)Vapour Pressure: 1.84E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]
(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
(3)InChIKey: FAPWYRCQGJNNSJ-UHFFFAOYSA-L