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    CAS 848133-35-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 848133-35-7, (e)-4-(dimethylamino)but-2-enoic acid hydrochloride, 98548-81-3, 4-(dimethylamino)but-2-enoic acid hydrochloride, (2e)-4-(dimethylamino)but-2-enoic acid hydrochloride, 1130155-48-4
    Molecular Formula
    C6H12ClNO2
    Molecular Weight
    165.62  g/mol
    InChI Key
    UUHNQHFOIVLAQX-BJILWQEISA-N
    FDA UNII
    ZRA8B68TND
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
    2.1.2 InChI
    InChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;
    2.1.3 InChI Key
    UUHNQHFOIVLAQX-BJILWQEISA-N
    2.1.4 Canonical SMILES
    CN(C)CC=CC(=O)O.Cl
    2.1.5 Isomeric SMILES
    CN(C)C/C=C/C(=O)O.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    ZRA8B68TND
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 848133-35-7

    2. (e)-4-(dimethylamino)but-2-enoic Acid Hydrochloride

    3. 98548-81-3

    4. 4-(dimethylamino)but-2-enoic Acid Hydrochloride

    5. (2e)-4-(dimethylamino)but-2-enoic Acid Hydrochloride

    6. 1130155-48-4

    7. 4-(dimethylamino)-2-butenoic Acid Hydrochloride

    8. (e)-4-(dimethylamino)but-2-enoic Acid Xhydrochloride

    9. 2-butenoic Acid, 4-(dimethylamino)-, Hydrochloride, (2e)-

    10. Trans 4-dimethylaminocrotonic Acid Hydrochloride

    11. Zra8b68tnd

    12. (e)-4-(dimethylamino)-2-butenoic Acid Hydrochloride

    13. (e)-4-(dimethylamino)but-2-enoic Acid;hydrochloride

    14. Trans-4-dimethylaminocrotonic Acid, Hcl

    15. (2e)-4-(dimethylamino)-2-butenoic Acid Hydrochloride

    16. Trans-4-dimethylaminocrotonic Acid Hcl

    17. 2-butenoic Acid, 4-(dimethylamino)-, Hydrochloride (1:1), (2e)-

    18. Mfcd03695466

    19. (e)-4-(dimethylamino)but-2-enoic Acid Hcl

    20. Unii-zra8b68tnd

    21. Trans-4-(dimethylamino)-2-butenoic Acid Hydrochloride

    22. 4-dimethylaminocrotonicacidhcl

    23. Schembl665365

    24. Dtxsid101347107

    25. Bcp05598

    26. Ac-358

    27. Akos015846406

    28. Ss-4328

    29. 4-dimethylaminocrotonic Acid Hydrochloride

    30. As-75535

    31. Trans-4-(dimethylamino)crotonic Acid Hcl

    32. Db-007927

    33. Am20120398

    34. Cs-0132058

    35. D5625

    36. (2e)-4-(dimethylamino)but-2-enoic Acid Hcl

    37. En300-74132

    38. 4-dimethylamino-but-2-enoic Acid Hydrochloride

    39. 133d357

    40. A840937

    41. A904857

    42. A1-03193

    43. J-501974

    44. (e)-4-(dimethylamino) But-2-enoic Acid Hydrochloride

    45. 4-(dimethylamino)-2-butenoic Acid Hydrochloride, 97%

    46. (2e)-4-(dimethylamino)but-2-enoic Acid Hydrogenchloride

    47. (e)-4-(dimethylamino)but-2-enoic Acid Hydrochloric Acid

    48. (e)-4-(dimethylamino)-2-butenoic Acid Hydrochloride Salt

    49. (e)-4-(dimethylamino)but-2-enoic Acid Hydrochloride Salt

    2.4 Create Date
    2010-05-14
    3 Chemical and Physical Properties
    Molecular Weight 165.62 g/mol
    Molecular Formula C6H12ClNO2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass165.0556563 g/mol
    Monoisotopic Mass165.0556563 g/mol
    Topological Polar Surface Area40.5 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity118
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2