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Pregabalin

CAT: 1299-RM-P180700-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P180700-02Size:25 mg
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CAS Number
148553-50-8
Synonyms
(S) -3- (aminomethyl) -5-methylhexanoic acid
Molecular Formula
C8H17NO2
Molecular Weight
159.23
Target Alternative Name
Pregabalin
Product Name Synonym
(S) -3- (aminomethyl) -5-methylhexanoic acid

Chemical Information

Pregabalin

Pregabalin is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It is functionally related to a gamma-aminobutyric acid.

CAS Number148553-50-8
PubChem CID5486971
IUPAC Name(3S)-3-(aminomethyl)-5-methylhexanoic acid
Molecular FormulaC8H17NO2
Molecular Weight159.23
XLogP-1.6
Topological Polar Surface Area63.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity123
SMILES
CC(C)C[C@@H](CC(=O)O)CN
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
InChIKey
AYXYPKUFHZROOJ-ZETCQYMHSA-N
Chemical Structure
2D Structure
2D structure of Pregabalin
CAS: 148553-50-8
CID: 5486971
Formula: C8H17NO2
MW: 159.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight159.23
XLogP3-1.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass159.125928785
Monoisotopic Mass159.125928785
Topological Polar Surface Area63.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity123
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19153859-01Pregabalin
AR-P00995-01Pregabalin Lactam (Pregabalin EP Impurity A)
AR-P02753-01(R) -Pregabalin (Pregabalin EP Impurity B)
CS-O-06883Pregabalin-d4
288831-01Rac-pregabalin
019923(R) -Pregabalin
T0531-01Intermediate of Pregabalin
MBS6087868-01(R)-Pregabalin
HY-164728-01Pregabalin diacid
T34128-01Pregabalin arenacarbil

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