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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

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    24-May-2023
    15-Feb-2024
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