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    Chemistry

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    Also known as: Lysergic acid, 82-58-6, Ergoline acid, Ito20dao7j, D-lysergic acid, (+)-lysergic acid
    Molecular Formula
    C16H16N2O2
    Molecular Weight
    268.31  g/mol
    InChI Key
    ZAGRKAFMISFKIO-QMTHXVAHSA-N
    FDA UNII
    ITO20DAO7J
    Lysergic Acid
    1 2D Structure

    Lysergic Acid

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
    2.1.2 InChI
    InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1
    2.1.3 InChI Key
    ZAGRKAFMISFKIO-QMTHXVAHSA-N
    2.1.4 Canonical SMILES
    CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O
    2.1.5 Isomeric SMILES
    CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    ITO20DAO7J
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Acid, Lysergic

    2. Lysergic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. Lysergic Acid

    2. 82-58-6

    3. Ergoline Acid

    4. Ito20dao7j

    5. D-lysergic Acid

    6. (+)-lysergic Acid

    7. (8r)-9,10-didehydro-6-methylergoline-8-carboxylic Acid

    8. Unii-ito20dao7j

    9. (6ar,9r)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxylic Acid

    10. Einecs 201-431-9

    11. Lysergic Acid [mi]

    12. Schembl183687

    13. Ergoline-8-carboxylic Acid, 9,10-didehydro-6-methyl-, (8.beta.)-

    14. Chebi:6604

    15. Dea No. 7300

    16. Dtxsid60904515

    17. Zinc897016

    18. Pdsp2_000050

    19. Akos030240864

    20. 082l586

    21. Q415837

    22. Ergoline-8-carboxylic Acid, 9,10-didehydro-6-methyl-, (8beta)-

    23. (8.beta.)-9,10-didehydro-6-methylergoline-8-carboxylic Acid

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 268.31 g/mol
    Molecular Formula C16H16N2O2
    XLogP30
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass268.121177757 g/mol
    Monoisotopic Mass268.121177757 g/mol
    Topological Polar Surface Area56.3 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity461
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    API Reference Price

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    28-Nov-2023
    21-Sep-2024
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