Racemic calcium pantothenate

C18H32CaN2O10CAS 6381-63-1476.54 g/mol

Open in Covalent MOL file
HOOHONHO−OHOOHONHO−OCa2+
AlcoholCarboxylic 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 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

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]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

Weigh it out

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1)63409-48-3Hydrate (+)-Pantothenic acid79-83-4Free acid, defined stereoisomer Calcium pantothenate137-08-6Defined stereoisomer Sodium pantothenate867-81-2Salt, defined stereoisomer

Similar compounds

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 (+)-Panthenol81-13-031 % similar Calcium stearate1592-23-031 % similar (+)-Pantolactone5405-40-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook