MolPort-001-783-875

Synopsis, Chemistry

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Also known as: 614-18-6, Ethyl pyridine-3-carboxylate, Ethyl nicotinoate, Ethylnicotinate, 3-pyridinecarboxylic acid, ethyl ester, Nicotinic acid ethyl ester

Molecular Formula

C₈H₉NO₂

Molecular Weight

151.16 g/mol

InChI Key

XBLVHTDFJBKJLG-UHFFFAOYSA-N

FDA UNII

NIJ3H353YH

ethyl nicotinate is a natural product found in Areca catechu and Averrhoa carambola with data available.

1 2D Structure

MolPort-001-783-875

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl pyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3

2.1.3 InChI Key

XBLVHTDFJBKJLG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CN=CC=C1

2.2 Other Identifiers

2.2.1 UNII

NIJ3H353YH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-carboethoxypyridine

2. Ethyl-nicotinate

3. Ethylnicotinate

4. Nicotinic Acid, Ethyl Ester

2.3.2 Depositor-Supplied Synonyms

1. 614-18-6

2. Ethyl Pyridine-3-carboxylate

3. Ethyl Nicotinoate

4. Ethylnicotinate

5. 3-pyridinecarboxylic Acid, Ethyl Ester

6. Nicotinic Acid Ethyl Ester

7. Ignicut

8. Nicotinic Acid, Ethyl Ester

9. Ethyl 3-pyridinecarboxylate

10. Mucotherm

11. Nicaethan

12. Nikethan

13. Nikithan

14. Ignocut

15. 3-picolinic Acid Ethyl Ester

16. 3-carbethoxypyridine

17. 3-(ethoxycarbonyl)pyridine

18. Ba 2673

19. Nsc 8872

20. Nicotinic Acid-ethyl Ester

21. 3-pyridinecarboxylic Acid Ethyl Ester

22. Nij3h353yh

23. 123574-71-0

24. Nsc-8872

25. Ncgc00166056-01

26. .beta.-pyridinecarboxylic Acid Ethyl Ester

27. Dsstox_cid_26526

28. Dsstox_rid_81691

29. Dsstox_gsid_46526

30. Cas-614-18-6

31. Nicotinic Acid,ethyl Ester

32. Unii-nij3h353yh

33. Mucotherm (tn)

34. Einecs 210-370-7

35. Nicotinic Acid Ethyl

36. Mfcd00006389

37. Beta-pyridinecarboxylic Acid Ethyl Ester

38. 3-ethoxycarbonylpyridine

39. Ai3-02579

40. Ethyl Nicotinate, 99%

41. Nicotine Acid Ethyl Ester

42. Ethyl 3-pyridine Carboxylate

43. Schembl24853

44. Ethyl Nicotinate [inci]

45. Chembl2251611

46. Dtxsid9046526

47. Ethyl Nicotinate [mart.]

48. Nsc8872

49. Chebi:192166

50. Ethyl Nicotinate [who-dd]

51. Zinc391815

52. Bcp30661

53. Tox21_112299

54. Ethyl Nicotinate, Analytical Standard

55. Akos000119658

56. Pyridine-3-carboxylic Acid Ethyl Ester

57. Tox21_112299_1

58. Ab00748

59. Cs-w014344

60. Fs-3453

61. Ncgc00166056-02

62. Ac-22480

63. Db-004042

64. 3-pyridinecarboxylic Acid,ethyl Ester

65. Am20061373

66. Ft-0645165

67. Ft-0652424

68. Ft-0668338

69. N0085

70. D08274

71. A805121

72. A833209

73. Q-100710

74. Q16948611

75. F0001-1619

76. Z292799620

77. 2,4-dimethoxy-n-[(e)-2-(1,3,3-trimethylindol-1-ium-2-yl)vinyl]aniline; Hydrogen Sulfate;ethyl Nicotinate

78. Nicotinic Acid Ethyl Ester Pound>>3-carboethoxypyridine Pound>>ethyl 3-pyridinecarboxylate Pound>>3-picolinic Acid Ethyl Ester

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NO₂
Molecular Weight	151.16 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	151.063328530 g/mol
Monoisotopic Mass	151.063328530 g/mol
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	136
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