Benzyl Nicotinate

Synopsis, Chemistry

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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

Benzyl Nicotinate

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 Formula	C₁₃H₁₁NO₂
Molecular Weight	213.23 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	213.078978594 g/mol
Monoisotopic Mass	213.078978594 g/mol
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	224
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1