Sodium pantothenate

C9H16NNaO5CAS 867-81-2241.22 g/mol

Open in Covalent MOL file
HOOHONHO−ONa+
AlcoholCarboxylic acid

Properties

Molecular formula
C9H16NNaO5
Molar mass
241.22 g/mol
Exact mass
241.0926 Da
Melting point
171–178 °C
logP
-0.58Crippen estimate
Polar surface area
110.3 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
867-81-2
SMILES
CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O.[Na+]
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.

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Names and synonyms

7 names
  • β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, sodium salt (1:1)
  • Pantothenic acid, monosodium salt, D-
  • β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, monosodium salt, (R)-
  • β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, monosodium salt
  • Sodium pantothenic acid
  • Sodium D-pantothenate
  • Pantothenic acid sodium salt

Work with Sodium 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.

(+)-Pantothenic acid79-83-4Free acid Calcium pantothenate137-08-6Salt Racemic calcium pantothenate6381-63-1Salt, stereo not defined β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1)63409-48-3Salt, stereo not defined

Similar compounds

Pentanedioic acid, 2-hydroxy-, sodium salt (1:2), (2R)-103404-90-638 % similar Gamma OH502-85-236 % similar Disodium succinate150-90-335 % similar Sodium (hydroxymethyl)glycinate70161-44-335 % similar Sodium butyrate156-54-734 % similar Sodium 3-hydroxybutyrate150-83-434 % similar Sodium 3-hydroxybutyrate306-31-034 % similar Sodium sarcosinate4316-73-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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