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    CAS 128013-69-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 159.23 g/mol
    Molecular Formula C8H17NO2
    XLogP3-1.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass159.125928785 g/mol
    Monoisotopic Mass159.125928785 g/mol
    Topological Polar Surface Area63.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity123
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    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.)