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

3D Mol Similar

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

Modify Date.: 2022-11-02 11:02

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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 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

2.1 Density: 1.081

2.1 Melting point: 128-133℃

2.1 Boiling point: 401.929°C at 760 mmHg

2.1 Refractive index: 1.475

2.1 Flash Point: 196.88°C

2.1 Precise Quality: 187.12100

2.1 PSA: 80.39000

2.1 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

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4. Synthesis Route

181289-33-8Total: 18 Synthesis Route

51615-30-6

181289-33-8 179 Suppliers

Literatures:
WO2012/93411 A2, ;
Yield: null

75143-89-4 84 Suppliers

181289-33-8 179 Suppliers

Literatures:
WO2011/77463 A1, ;
Yield: null

930585-94-7

181289-33-8 179 Suppliers

Literatures:
WO2007/35789 A1, ; Page/Page column 28-29 ;
Yield: ~60%

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5. Precursor and Product

precursor:

1385049-51-3

75143-89-4

102710-09-8

181289-15-6

1237492-10-2

181289-25-8

181289-34-9

67-56-1

185815-59-2

1001296-65-6

1403953-90-1

51615-30-6

930585-94-7

185815-61-6

1385049-46-6

View all

product :

181289-22-5

75143-89-4

148553-50-8

6. Other Information

6.0 Uses: (R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid is a useful chemical intermediate for manufacturing of the anticonvulsant drug, Pregabalin^{1, 2}.

6.1 Sources

https://quod.lib.umich.edu/a/ark/5550190.0011.a22?rgn=main;view=fulltext
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
CACTVS Substructure Key Fingerprint: AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADQCBgAACCABAAgAIAAGQGAAAAAAAAAAAAAEAAAAAABIAgAAAQAAEEAAAAAGYXxAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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(3R)-3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid