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    CAS-94-44-0

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    GLOBAL SALES INFORMATION

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 94-44-0, Nicotinic acid benzyl ester, Benzyl pyridine-3-carboxylate, 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. Nicotinic Acid Benzyl Ester

    3. Benzyl Pyridine-3-carboxylate

    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. Dtxsid7046542

    15. Chebi:31268

    16. Mfcd00023584

    17. Ncgc00166105-01

    18. Benzyl Nicotinate (jan)

    19. Benzylis Nicotinas

    20. Nicotinsaeurebenzylester

    21. Benzylnicotinate

    22. Pyridin-3-carbonsaeurebenzylester

    23. Einecs 202-332-3

    24. Brn 0159169

    25. Unii-s497lcf9c9

    26. 3-pyridinecarboxylic Acid Phenylmethyl Ester

    27. Estru Benzylowego Kwasu Nikotynowego [polish]

    28. 4eh5

    29. Schembl24600

    30. Mls004773910

    31. Chembl209744

    32. Benzyl Nicotinate [inci]

    33. Dtxcid5026542

    34. Kvyggmbozfwzbq-uhfffaoysa-

    35. Benzyl Nicotinate [mart.]

    36. Hms1716k12

    37. Nicotinic Acid, Phenylmethyl Ester

    38. Benzyl Nicotinate [who-dd]

    39. Cs-b1730

    40. Hy-b1555

    41. Tox21_112318

    42. Akos001089628

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

    44. Ds-6445

    45. Cas-94-44-0

    46. Pyridine-3-carboxylic Acid Benzyl Ester

    47. Ncgc00166105-02

    48. Ncgc00166105-03

    49. Ncgc00166105-04

    50. Nicotinic Acid Benzyl Ester [mi]

    51. Ac-13029

    52. Smr001550568

    53. Sy033421

    54. N0083

    55. Ns00013404

    56. A23904

    57. D01419

    58. D77312

    59. Ab01328141-02

    60. Sr-01000940939

    61. Q3876608

    62. Sr-01000940939-2

    63. W-100195

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

    65. 0om

    66. Inchi=1/c13h11no2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9h,10h2

    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 Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area39.2
    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