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    CAS 86-55-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 86-55-5, 1-naphthalenecarboxylic acid, Naphthoic acid, Naphthalene-1-carboxylic acid, 1-carboxynaphthalene, Alpha-naphthoic acid
    Molecular Formula
    C11H8O2
    Molecular Weight
    172.18  g/mol
    InChI Key
    LNETULKMXZVUST-UHFFFAOYSA-N
    FDA UNII
    2NIV4O66BH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    naphthalene-1-carboxylic acid
    2.1.2 InChI
    InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
    2.1.3 InChI Key
    LNETULKMXZVUST-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C=CC=C2C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    2NIV4O66BH
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-naphthoic Acid, Calcium Salt

    2. 1-naphthoic Acid, Sodium Salt

    3. Naphthoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 86-55-5

    2. 1-naphthalenecarboxylic Acid

    3. Naphthoic Acid

    4. Naphthalene-1-carboxylic Acid

    5. 1-carboxynaphthalene

    6. Alpha-naphthoic Acid

    7. 1320-04-3

    8. Alpha-naphthylcarboxylic Acid

    9. .alpha.-naphthoic Acid

    10. Naphthalene-alpha-carboxylic Acid

    11. Mfcd00004007

    12. Nsc 37569

    13. Ai3-16902

    14. 2niv4o66bh

    15. Chebi:36466

    16. Nsc-37569

    17. Naphthalenecarboxylic Acid

    18. 1-naphthoicacid

    19. Carboxynaphthalene

    20. Einecs 201-681-9

    21. Unii-2niv4o66bh

    22. L-naphthoic Acid

    23. 1-naphtoic Acid

    24. 1-napthoic Acid

    25. 1-naphthioic Acid

    26. 1--naphthoic Acid

    27. Naphthalene Carboxylic Acid

    28. 1-naphthoic Acid, 96%

    29. Bmse000178

    30. Chembl1160

    31. Schembl17258

    32. 1-naphthalene Carboxylic Acid

    33. .alpha.-naphthylcarboxylic Acid

    34. Naphthalene Mono Carboxylic Acid

    35. 1-naphthoic Acid [mi]

    36. Zinc84134

    37. Dtxsid50861668

    38. 2-methyl-3-methoxybenzoylchloride

    39. Amy25798

    40. Bcp27257

    41. Naphthalene-.alpha.-carboxylic Acid

    42. Nsc37569

    43. Ac8079

    44. Stl169143

    45. Akos000120400

    46. Ac-4952

    47. Ccg-208689

    48. Cs-w020013

    49. Fs-3492

    50. Sy005963

    51. Ft-0647744

    52. Ft-0650501

    53. Ft-0672610

    54. N0024

    55. Ae-508/40217755

    56. Q-200129

    57. Q21050984

    58. F3110-2246

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 172.18 g/mol
    Molecular Formula C11H8O2
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass172.052429494 g/mol
    Monoisotopic Mass172.052429494 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity200
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    1-Naphthoic acid is a known human metabolite of 1-Naphtaldehyde.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560