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Hexanoic acid,3-(2-amino-2-oxoethyl)-5-methyl-, (3R)- structure
Hexanoic acid,3-(2-amino-2-oxoethyl)-5-methyl-, (3R)- structure

Hexanoic acid,3-(2-amino-2-oxoethyl)-5-methyl-, (3R)-

Iupac Name:(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid
CAS No.:181289-33-8
Molecular Weight:187.24
1. Names and Identifiers
1.1 Name
Hexanoic acid,3-(2-amino-2-oxoethyl)-5-methyl-, (3R)-
1.2 Synonyms

(3R)-3-(2-AMino-2-oxoethyl)-5-Methylhexanoic Acid (3R)-3-(carbamoylmethyl)-5-methylhexanoic acid (r)-(-)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid (R)-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid (r)-(-)-3-carbamoymethyl-5-methylhexanoic acid 11747721 3-CarbaMoyl Mehyl-5-Methyl Hexanoic Acid Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3R)- Hexanoic acid,3-(2-aMino-2-oxoethyl)-5-Methyl-,(3R)- INTERMEDIATE OF PREGABALIN Pregabalin IMpurity III ZV1Y1VQ1Y1&1 &&R Form

1.3 CAS No.
181289-33-8
1.4 CID
11084586
1.5 EINECS(EC#)
605-923-8
1.6 Molecular Formula
C9H17NO3 (isomer)
1.7 Inchi
InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m1/s1
1.8 InChkey
NPDKTSLVWGFPQG-SSDOTTSWSA-N
1.9 Canonical Smiles
CC(C)CC(CC(=O)N)CC(=O)O
1.10 Isomers Smiles
CC(C)C[C@H](CC(=O)N)CC(=O)O
2. Properties
3.1 Density
1.081
3.1 Melting point
128-133℃
3.1 Boiling point
401.929°C at 760 mmHg
3.1 Refractive index
1.475
3.1 Flash Point
196.88°C
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
187.12100
3.1 PSA
80.39000
3.1 logP
1.69910
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Other Information
6.0 Uses
(R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid is a useful chemical intermediate for manufacturing of the anticonvulsant drug, Pregabalin1, 2.
6.1 Sources
  1. https://quod.lib.umich.edu/a/ark/5550190.0011.a22?rgn=main;view=fulltext
  2. https://www.researchgate.net/publication/269660675_Synthesis_and_characterization_of_impurities_of_an_anticonvulsant_drug_Pregabalin
6.2 Chemical Properties
White Solid
6.3 Uses
An Impurity of the anti-convulsant (S)-Pregabalin (P704790).
7. Computational chemical data
  • Molecular Weight:187.24g/mol
  • Molecular Formula:C9H17NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.7
  • Exact Mass:187.12084340
  • Monoisotopic Mass:187.12084340
  • Complexity:189
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:80.4
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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