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    Benzyl Nicotinate

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: 94-44-0, Benzyl pyridine-3-carboxylate, Nicotinic acid benzyl ester, Rubriment, Pycaril, Pykaryl
    Molecular Formula
    C13H11NO2
    Molecular Weight
    213.23  g/mol
    InChI Key
    KVYGGMBOZFWZBQ-UHFFFAOYSA-N
    FDA UNII
    S497LCF9C9
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl pyridine-3-carboxylate
    2.1.2 InChI
    InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
    2.1.3 InChI Key
    KVYGGMBOZFWZBQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2
    2.2 Other Identifiers
    2.2.1 UNII
    S497LCF9C9
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Nicotinic Acid Benzyl Ester

    2. Nicotinic Acid Benzyl Ester, Hexafluorosilicate (2-) (2:1)

    3. Pyridine-3-carboxylic Acid Benzyl Ester

    2.3.2 Depositor-Supplied Synonyms

    1. 94-44-0

    2. Benzyl Pyridine-3-carboxylate

    3. Nicotinic Acid Benzyl Ester

    4. Rubriment

    5. Pycaril

    6. Pykaryl

    7. Niacin Benzyl Ester

    8. 3-pyridinecarboxylic Acid, Phenylmethyl Ester

    9. Benzyl Nicotinate [jan]

    10. Nicotinic Acid, Benzyl Ester

    11. Phenylmethyl 3-pyridinecarboxylate

    12. Estru Benzylowego Kwasu Nikotynowego

    13. S497lcf9c9

    14. Chebi:31268

    15. Mfcd00023584

    16. Ncgc00166105-01

    17. Benzyl Nicotinate (jan)

    18. Benzylis Nicotinas

    19. Nicotinsaeurebenzylester

    20. Benzylnicotinate

    21. Pyridin-3-carbonsaeurebenzylester

    22. Einecs 202-332-3

    23. Brn 0159169

    24. Unii-s497lcf9c9

    25. Estru Benzylowego Kwasu Nikotynowego [polish]

    26. Nicotinic Acid Benzyl

    27. 4eh5

    28. 3-pyridinecarboxylic Acid Phenylmethyl Ester

    29. Benzylpyridine-3-carboxylate

    30. Dsstox_cid_26542

    31. Dsstox_rid_81706

    32. Dsstox_gsid_46542

    33. Schembl24600

    34. Mls004773910

    35. Chembl209744

    36. Benzyl Nicotinate [inci]

    37. Dtxsid7046542

    38. Kvyggmbozfwzbq-uhfffaoysa-

    39. Benzyl Nicotinate [mart.]

    40. Hms1716k12

    41. Nicotinic Acid, Phenylmethyl Ester

    42. Zinc391816

    43. Benzyl Nicotinate [who-dd]

    44. Cs-b1730

    45. Hy-b1555

    46. Tox21_112318

    47. Akos001089628

    48. Benzyl Nicotinate, >=98.0% (gc)

    49. Ds-6445

    50. Cas-94-44-0

    51. Pyridine-3-carboxylic Acid Benzyl Ester

    52. Ncgc00166105-02

    53. Ncgc00166105-03

    54. Ncgc00166105-04

    55. Nicotinic Acid Benzyl Ester [mi]

    56. Ac-13029

    57. Smr001550568

    58. Sy033421

    59. Ft-0622777

    60. N0083

    61. A23904

    62. D01419

    63. D77312

    64. Ab01328141-02

    65. Sr-01000940939

    66. Q3876608

    67. Sr-01000940939-2

    68. W-100195

    69. Benzyl Nicotinate, Pharmaceutical Secondary Standard; Certified Reference Material

    70. 0om

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 213.23 g/mol
    Molecular Formula C13H11NO2
    XLogP32.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass213.078978594 g/mol
    Monoisotopic Mass213.078978594 g/mol
    Topological Polar Surface Area39.2 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity224
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1