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    Chemistry

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    Also known as: 29790-52-1, Nicotine monosalicylate, 744q1cl77h, 2-hydroxybenzoic acid;3-(1-methylpyrrolidin-2-yl)pyridine, 2-hydroxybenzoic acid;3-[(2s)-1-methylpyrrolidin-2-yl]pyridine, Benzoic acid, 2-hydroxy-, compd. with 3-((2s)-1-methyl-2-pyrrolidinyl)pyridine (1:1)
    Molecular Formula
    C17H20N2O3
    Molecular Weight
    300.35  g/mol
    InChI Key
    AIBWPBUAKCMKNS-PPHPATTJSA-N
    FDA UNII
    744Q1CL77H
    Nicotine Salicylate
    1 2D Structure

    Nicotine Salicylate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-hydroxybenzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
    2.1.2 InChI
    InChI=1S/C10H14N2.C7H6O3/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-6-4-2-1-3-5(6)7(9)10/h2,4,6,8,10H,3,5,7H2,1H3;1-4,8H,(H,9,10)/t10-;/m0./s1
    2.1.3 InChI Key
    AIBWPBUAKCMKNS-PPHPATTJSA-N
    2.1.4 Canonical SMILES
    CN1CCCC1C2=CN=CC=C2.C1=CC=C(C(=C1)C(=O)O)O
    2.1.5 Isomeric SMILES
    CN1CCC[C@H]1C2=CN=CC=C2.C1=CC=C(C(=C1)C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    744Q1CL77H
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 29790-52-1

    2. Nicotine Monosalicylate

    3. 744q1cl77h

    4. 2-hydroxybenzoic Acid;3-(1-methylpyrrolidin-2-yl)pyridine

    5. 2-hydroxybenzoic Acid;3-[(2s)-1-methylpyrrolidin-2-yl]pyridine

    6. Benzoic Acid, 2-hydroxy-, Compd. With 3-((2s)-1-methyl-2-pyrrolidinyl)pyridine (1:1)

    7. Benzoic Acid, 2-hydroxy-, Compd. With 3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine (1:1)

    8. Benzoic Acid,2-hydroxy-, Compd. With 3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine (1:1)

    9. Nicotinsalicylat

    10. Unii-744q1cl77h

    11. Einecs 249-852-7

    12. Un1657

    13. Schembl790835

    14. Dtxsid5075319

    15. Nicotine Salicylate [mi]

    16. 3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine 2-hydroxybenzoic Acid

    17. Nicotine Salicylate [who-dd]

    18. Akos022183308

    19. Nicotine Salicylate [un1657] [poison]

    20. Q27266238

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 300.35 g/mol
    Molecular Formula C17H20N2O3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass300.14739250 g/mol
    Monoisotopic Mass300.14739250 g/mol
    Topological Polar Surface Area73.7 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity280
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    API Reference Price

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    17-Mar-2021
    20-Jun-2024
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