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    CAS 639807-18-4

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    CAS 639807-18-4
    Also known as: 639807-18-4, 2-cyclopropylaminonicotinic acid, 2-(cyclopropylamino)pyridine-3-carboxylic acid, Schembl4530207, 2-(cyclopropylamino)nicotinicacid, Dtxsid60434463
    Molecular Formula
    C9H10N2O2
    Molecular Weight
    178.19  g/mol
    InChI Key
    QVDNJGOBMXAPSJ-UHFFFAOYSA-N
    1 2D Structure

    CAS 639807-18-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(cyclopropylamino)pyridine-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C9H10N2O2/c12-9(13)7-2-1-5-10-8(7)11-6-3-4-6/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13)
    2.1.3 InChI Key
    QVDNJGOBMXAPSJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC1NC2=C(C=CC=N2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 639807-18-4

    2. 2-cyclopropylaminonicotinic Acid

    3. 2-(cyclopropylamino)pyridine-3-carboxylic Acid

    4. Schembl4530207

    5. 2-(cyclopropylamino)nicotinicacid

    6. Dtxsid60434463

    7. Mfcd11106728

    8. Zinc19769990

    9. Akos000214500

    10. Sb52506

    11. Ds-18954

    12. Cs-0157013

    13. C75999

    14. 2-(cyclopropylamino)-3-pyridine Carboxylic Acid

    15. A923096

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 178.19 g/mol
    Molecular Formula C9H10N2O2
    XLogP31.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass178.074227566 g/mol
    Monoisotopic Mass178.074227566 g/mol
    Topological Polar Surface Area62.2 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity204
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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