Home Other Building Blocks (S)-Pregabalin Methyl Ester

(S)-Pregabalin Methyl Ester

CAS No.:
714230-22-5
Catalog Number:
AG00FDKW
Molecular Formula:
C9H20ClNO2
Molecular Weight:
209.7136
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Product Description
Catalog Number:
AG00FDKW
Chemical Name:
(S)-Pregabalin Methyl Ester
CAS Number:
714230-22-5
Molecular Formula:
C9H20ClNO2
Molecular Weight:
209.7136
MDL Number:
MFCD25974142
IUPAC Name:
methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
InChI:
InChI=1S/C9H19NO2.ClH/c1-7(2)4-8(6-10)5-9(11)12-3;/h7-8H,4-6,10H2,1-3H3;1H/t8-;/m0./s1
InChI Key:
NQNJFRLJTFCGSL-QRPNPIFTSA-N
SMILES:
NC[C@H](CC(=O)OC)CC(C)C.Cl
Properties
Complexity:
135  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
209.118g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
209.714g/mol
Monoisotopic Mass:
209.118g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
52.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
Title Journal
Effect of gabapentin derivates on mechanical allodynia-like behaviour in a rat model of chronic sciatic constriction injury. Bioorganic & medicinal chemistry letters 20040517
Properties