chempirical

Pregabalin

C8H17NO2CAS 148553-50-8159.23 g/mol

Open in Covalent MOL file
H2NOOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C8H17NO2
Molar mass
159.23 g/mol
Exact mass
159.1259 Da
Melting point
195 °C (decomposes)
pKa
4.2, 10.6
Water solubility
freely soluble
logP
1.08Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Danger
Corrosive (GHS05)Health Hazard (GHS08)

Aggregated from 199 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264+P265, P280, P305+P354+P338, P317, P318, P319, P405, P501

Identifiers

CAS number
148553-50-8
SMILES
CC(C)C[C@H](CN)CC(=O)O
InChIKey
AYXYPKUFHZROOJ-ZETCQYMHSA-N
InChI
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

Weigh it out

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

Names and synonyms

15 names · show all
  • Hexanoic acid, 3-(aminomethyl)-5-methyl-, (3S)-
  • Hexanoic acid, 3-(aminomethyl)-5-methyl-, (S)-
  • (3S)-3-(Aminomethyl)-5-methylhexanoic acid
  • PD 144723
  • CI 1008
  • Lyrica
  • (S)-Pregabalin
  • (S)-(+)-3-(Aminomethyl)-5-methylhexanoic acid
  • (2S)-3-(Aminomethyl)-5-methylhexanoic acid
  • Gabanext 75
  • Pregalin 75
  • Neugaba 75
  • Maxgalin 75
  • Mahagaba-75
  • (S)-3-(Aminomethyl)-5-methylhexanoic acid

Work with Pregabalin

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.

3-(Aminomethyl)-5-methylhexanoic acid128013-69-4Stereo not defined 3-(Aminomethyl)-5-methylhexanoic acid130912-52-6Stereo not defined

Similar compounds

3-Isobutylglutaric acid75143-89-475 % similar 3-(Carbamoylmethyl)-5-methylhexanoic acid181289-15-660 % similar (R)-3-(Carbamoylmethyl)-5-methylhexanoic acid181289-33-860 % similar 3-Methylbutanoic acid503-74-255 % similar L-Beta-homoleucine hydrochloride96386-92-453 % similar (3R,4R)-3-(Aminomethyl)-4,5-dimethylhexanoic acid313651-25-149 % similar 4-Amino-3-hydroxybutanoic acid352-21-648 % similar (S)-(+)-4-Amino-3-hydroxybutanoic acid7013-05-048 % similar

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

Same formula

8-Aminooctanoic acid1002-57-9 2,2,4-Trimethyl-4-nitropentane5342-78-9 (±)-2-Aminooctanoic acid644-90-6 Octanohydroxamic acid7377-03-9

Elsewhere

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