chempirical

(+)-Pantothenic acid

C9H17NO5CAS 79-83-4219.24 g/mol

Open in Covalent MOL file
HOOHONHOOH
AlcoholCarboxylic acid

Properties

Molecular formula
C9H17NO5
Molar mass
219.24 g/mol
Exact mass
219.1107 Da
Melting point
below 25 °C
Water solubility
very soluble
logP
-0.20Crippen estimate
Polar surface area
110.3 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 3 ECHA notifiers. Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
79-83-4
SMILES
CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O
InChIKey
GHOKWGTUZJEAQD-ZETCQYMHSA-N
InChI
InChI=1S/C9H17NO5/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

11 names
  • β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-
  • Pantothenic acid, D-
  • β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-
  • N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-β-alanine
  • Chick antidermatitis factor
  • Vitamin B5
  • Pantothenic acid
  • D-Pantothenic acid
  • D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine
  • (D)-(+)-Pantothenic acid
  • (R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoicacid

Work with (+)-Pantothenic acid

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.

Calcium pantothenate137-08-6Salt Racemic calcium pantothenate6381-63-1Salt, stereo not defined Sodium pantothenate867-81-2Salt 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

Panthenol16485-10-263 % similar (+)-Panthenol81-13-063 % similar Pantethine16816-67-461 % similar Boc-β-alanine3303-84-242 % similar N-Acetyl-beta-alanine3025-95-441 % similar Betamipron3440-28-636 % similar (+)-Pantolactone5405-40-334 % similar D-Pantolactone599-04-234 % similar

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

Same formula

Boc-N-me-ser-oh101772-29-6 N-tert-Butoxycarbonyl-L-threonine2592-18-9 Boc-L-serine methyl ester2766-43-0 N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine41088-86-2 Boc-ser(me)-oh51293-47-1 N-[(1,1-Dimethylethoxy)carbonyl]-D-threonine55674-67-4 N-Boc-alpha-methyl-D-serine84311-18-2 N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-serine84311-19-3

Elsewhere

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