Racemic calcium pantothenate

C₁₈H₃₂CaN₂O₁₀CAS 6381-63-1476.54 g/mol

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Alcohol Carboxylic acid

Properties

Molecular formula: C₁₈H₃₂CaN₂O₁₀
Molar mass: 476.54 g/mol
Exact mass: 476.1683 Da
logP: -0.58Crippen estimate
Polar surface area: 110.3 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 6

Identifiers

CAS number

6381-63-1

SMILES

CC(C)(CO)C(O)C(=O)NCCC([O-])=O.CC(C)(CO)C(O)C(=O)NCCC([O-])=O.[Ca+2]

InChIKey

ZIWNLPKLQFDFEU-UHFFFAOYSA-N

InChI

InChI=1S/C9H17NO5.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);

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Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1)
Pantothenic acid, calcium salt (2:1), DL-
β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), (±)-
Calcium DL-pantothenate
DL-Calcium pantothenate
Bis[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoyloxy]calcium
Calcium bis[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate]
Calcium 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate

Work with Racemic calcium pantothenate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1)63409-48-393 % similar Sodium pantothenate867-81-286 % similar (+)-Pantothenic acid79-83-437 % similar Calcium butyrate5743-36-234 % similar Calcium β-hydroxy-β-methylbutyrate135236-72-534 % similar Calcium levulinate591-64-033 % similar Meldonium76144-81-532 % similar Panthenol16485-10-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Calcium pantothenate137-08-6

Elsewhere

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