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CAS 128013-69-4

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Also known as: 128013-69-4, 130912-52-6, Rac-pregabalin, Hexanoic acid, 3-(aminomethyl)-5-methyl-, 3-aminomethyl-5-methyl-hexanoic acid, 3-(aminomethyl)-5-methylhexanoicacid

Molecular Formula

C₈H₁₇NO₂

Molecular Weight

159.23 g/mol

InChI Key

AYXYPKUFHZROOJ-UHFFFAOYSA-N

A gamma-aminobutyric acid (GABA) derivative that functions as a CALCIUM CHANNEL BLOCKER and is used as an ANTICONVULSANT as well as an ANTI-ANXIETY AGENT. It is also used as an ANALGESIC in the treatment of NEUROPATHIC PAIN and FIBROMYALGIA.

1 2D Structure

CAS 128013-69-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(aminomethyl)-5-methylhexanoic acid

2.1.2 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)

2.1.3 InChI Key

AYXYPKUFHZROOJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(CC(=O)O)CN

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (r-)-3-isobutyl Gaba

2. (s)-3-(aminomethyl)-5-methylhexanoic Acid

3. (s+)-3-isobutyl Gaba

4. 1008, Ci

5. 3 Isobutyl Gaba

6. 3-isobutyl Gaba

7. Ci 1008

8. Ci-1008

9. Ci1008

10. Gaba, 3-isobutyl

11. Lyrica

12. Pregabalin

2.2.2 Depositor-Supplied Synonyms

1. 128013-69-4

2. 130912-52-6

3. Rac-pregabalin

4. Hexanoic Acid, 3-(aminomethyl)-5-methyl-

5. 3-aminomethyl-5-methyl-hexanoic Acid

6. 3-(aminomethyl)-5-methylhexanoicacid

7. 3-(aminomethyl)-5-methyl-hexanoic Acid

8. R-pregabalin

9. Ncgc00095186-01

10. Pregabalin Racemate

11. Hexanoic Acid, 3-(aminomethyl)-5-methyl-, (s)-

12. Schembl15497

13. Us9663479, Pregabalin

14. Chembl88034

15. Pharma-0589

16. Dtxsid20861392

17. Bdbm327847

18. Amy33454

19. Bcp05685

20. Bcp17115

21. Bcp33617

22. Bbl100350

23. Mfcd00906155

24. Stk894330

25. Akos005638873

26. Ab87416

27. Ac-1337

28. .gamma.-aminobutyric Acid, 3-isobutyl-

29. 3-(aminomethyl)-5-methyl Hexanoic Acid

30. 3-(2-methylpropyl)-4-aminobutyric Acid

31. Ncgc00095186-02

32. Ds-10736

33. Db-041992

34. Cs-0113684

35. Ft-0643142

36. Ft-0648922

37. Ft-0674010

38. 013a694

39. A805776

40. Racemic Pregabalin (3-(aminomethyl)-5-methylhexanoic Acid)

41. Pregabalin Ep Impurity B;(3r)-3-(aminomethyl)-5-methylhexanoic Acid

42. Pregabalin Solution, 1.0 Mg/ml In Methanol, Ampule Of 1 Ml, Certified Reference Material

43. Pregabalin Solution, 10.0 Mg/ml In Water, Ampule Of 1 Ml, Certified Reference Material

2.3 Create Date

2005-09-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₇NO₂
Molecular Weight	159.23 g/mol
XLogP3	-1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	159.125928785 g/mol
Monoisotopic Mass	159.125928785 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	123
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Analgesics

Compounds capable of relieving pain without the loss of CONSCIOUSNESS. (See all compounds classified as Analgesics.)

Anti-Anxiety Agents

Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here. (See all compounds classified as Anti-Anxiety Agents.)

Anticonvulsants

Drugs used to prevent SEIZURES or reduce their severity. (See all compounds classified as Anticonvulsants.)

Calcium Channel Blockers

A class of drugs that act by selective inhibition of calcium influx through cellular membranes. (See all compounds classified as Calcium Channel Blockers.)

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