chempirical

Calcium pantothenate

C18H32CaN2O10CAS 137-08-6476.54 g/mol

Open in Covalent MOL file
HOOHONHO−OOHOHONHO−OCa2+
AlcoholCarboxylic acid

Properties

Molecular formula
C18H32CaN2O10
Molar mass
476.54 g/mol
Exact mass
476.1683 Da
Melting point
195–196 °C (decomposes)
logP
-0.58Crippen estimate
Polar surface area
110.3 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6
Stereocentres
R, Rin SMILES atom order

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
137-08-6
SMILES
CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O.CC(C)(CO)[C@@H](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

22 names · show all
  • β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt (2:1)
  • Pantothenic acid, calcium salt (2:1), D-
  • β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), (R)-
  • Calcium, bis(pantothenato)-
  • Calcium D-(+)-N-(α,γ-dihydroxy-β,β-dimethylbutyryl)-β-alaninate
  • Calpanate
  • Dextro calcium pantothenate
  • N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine calcium
  • Pancal
  • Panthoject
  • Pantholin
  • Pantothenate calcium
  • (+)-Pantothenic acid calcium salt
  • Pantothenic acid calcium salt
  • Vitamin B5 calcium salt
  • Calcium D-pantothenate
  • Calcium D-(+)-pantothenate
  • Pantothenic acid hemicalcium salt
  • Calpan
  • NSC 36292
  • Panthothenic acid hemicalcium salt
  • D-Pantothenic acid hemicalcium salt

Work with 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, stereo not defined (+)-Pantothenic acid79-83-4Free acid Racemic calcium pantothenate6381-63-1Stereo not defined Sodium pantothenate867-81-2Salt

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

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