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    Also known as: 88660-53-1, Schembl16242721, Dtxsid001337072, (s)-3-(1-methylpyrrolidin-2-yl)pyridine benzoate, (s)-3-(1-methylpyrrolidin-2-yl)pyridinebenzoate, 3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine benzoate (1:1)
    Molecular Formula
    C17H20N2O2
    Molecular Weight
    284.35  g/mol
    InChI Key
    VAUQRLHPXWYZRZ-PPHPATTJSA-N
    Nicotine Benzoate
    1 2D Structure

    Nicotine Benzoate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
    2.1.2 InChI
    InChI=1S/C10H14N2.C7H6O2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-7(9)6-4-2-1-3-5-6/h2,4,6,8,10H,3,5,7H2,1H3;1-5H,(H,8,9)/t10-;/m0./s1
    2.1.3 InChI Key
    VAUQRLHPXWYZRZ-PPHPATTJSA-N
    2.1.4 Canonical SMILES
    CN1CCCC1C2=CN=CC=C2.C1=CC=C(C=C1)C(=O)O
    2.1.5 Isomeric SMILES
    CN1CCC[C@H]1C2=CN=CC=C2.C1=CC=C(C=C1)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 88660-53-1

    2. Schembl16242721

    3. Dtxsid001337072

    4. (s)-3-(1-methylpyrrolidin-2-yl)pyridine Benzoate

    5. (s)-3-(1-methylpyrrolidin-2-yl)pyridinebenzoate

    6. 3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine Benzoate (1:1)

    2.3 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 284.35 g/mol
    Molecular Formula C17H20N2O2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass284.152477885 g/mol
    Monoisotopic Mass284.152477885 g/mol
    Topological Polar Surface Area53.4 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity250
    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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    11-Oct-2021
    26-Jul-2024
    KGS
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    Average Price (USD/KGS)

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    Quantity (KGS) & Unit rate (USD/KGS) over time

    API Imports and Exports

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    (KGS)    		 Average Price
    (USD/KGS)    		 Number of Transactions

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