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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 212776-19-7, Trans 4-dimethylaminocrotonic acid methyl ester, 501332-25-8, Methyl 4-(dimethylamino)but-2-enoate, Methyl (e)-4-(dimethylamino)but-2-enoate, A949dw99cz
    Molecular Formula
    C7H13NO2
    Molecular Weight
    143.18  g/mol
    InChI Key
    CIBYNORTVQSQMW-SNAWJCMRSA-N
    FDA UNII
    A949DW99CZ
    CAS 212776-19-7
    1 2D Structure

    CAS 212776-19-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (E)-4-(dimethylamino)but-2-enoate
    2.1.2 InChI
    InChI=1S/C7H13NO2/c1-8(2)6-4-5-7(9)10-3/h4-5H,6H2,1-3H3/b5-4+
    2.1.3 InChI Key
    CIBYNORTVQSQMW-SNAWJCMRSA-N
    2.1.4 Canonical SMILES
    CN(C)CC=CC(=O)OC
    2.1.5 Isomeric SMILES
    CN(C)C/C=C/C(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    A949DW99CZ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 212776-19-7

    2. Trans 4-dimethylaminocrotonic Acid Methyl Ester

    3. 501332-25-8

    4. Methyl 4-(dimethylamino)but-2-enoate

    5. Methyl (e)-4-(dimethylamino)but-2-enoate

    6. A949dw99cz

    7. Methyl (2e)-4-(dimethylamino)-2-butenoate

    8. 2-butenoic Acid, 4-(dimethylamino)-, Methyl Ester, (2e)-

    9. Unii-a949dw99cz

    10. Schembl938157

    11. Methyl 4-dimethylaminocrotonate

    12. Mfcd18207077

    13. Zinc34752966

    14. (e)-methyl-4-(dimethylamino)but-2-enoate

    15. Methyl4-(dimethylamino)but-2-enoate

    16. Cs-0166767

    17. Methyl (2e)-4-(dimethylamino)but-2-enoate

    18. D70009

    2.4 Create Date
    2007-02-12
    3 Chemical and Physical Properties
    Molecular Weight 143.18 g/mol
    Molecular Formula C7H13NO2
    XLogP30.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass143.094628657 g/mol
    Monoisotopic Mass143.094628657 g/mol
    Topological Polar Surface Area29.5 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity130
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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