chempirical

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

Identifiers

CAS number
867-81-2
SMILES
CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O.[Na+]
InChIKey
UZJUAHVVGIIUPT-FJXQXJEOSA-N
InChI
InChI=1S/C9H17NO5.Na/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);/t7-;/m0./s1

Weigh it out

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

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

Similar compounds

Calcium pantothenate137-08-686 % similar Racemic calcium pantothenate6381-63-186 % similar β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1)63409-48-380 % similar Pentanedioic acid, 2-hydroxy-, sodium salt (1:2), (2R)-103404-90-638 % similar (+)-Pantothenic acid79-83-437 % similar Gamma oh502-85-236 % similar Disodium succinate150-90-335 % similar Sodium (hydroxymethyl)glycinate70161-44-335 % similar

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

Elsewhere

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