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CAS 494-97-3

CAS 494-97-3

Chemistry

Chemistry

MARKET PLACE

1 Intermediates

1 Intermediates

Also known as: 494-97-3, (s)-3-(pyrrolidin-2-yl)pyridine, L-nor-nicotine, Nornicotin, (s)-nornicotine, 1'-demethyl nicotine

Molecular Formula

C₉H₁₂N₂

Molecular Weight

148.20 g/mol

InChI Key

MYKUKUCHPMASKF-VIFPVBQESA-N

FDA UNII

83H6L5QD8Z

nornicotine is a natural product found in Nicotiana cavicola, Nicotiana benavidesii, and other organisms with data available.

1 2D Structure

CAS 494-97-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2S)-pyrrolidin-2-yl]pyridine

2.1.2 InChI

InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1

2.1.3 InChI Key

MYKUKUCHPMASKF-VIFPVBQESA-N

2.1.4 Canonical SMILES

C1CC(NC1)C2=CN=CC=C2

2.1.5 Isomeric SMILES

C1C[C@H](NC1)C2=CN=CC=C2

2.2 Other Identifiers

2.2.1 UNII

83H6L5QD8Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(2-pyrrolidinyl)pyridine

2. Nornicotine

3. Nornicotine Tartrate, (s)-(r-(r*,r*))-isomer

4. Nornicotine, (r)-isomer

5. Nornicotine, (s)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 494-97-3

2. (s)-3-(pyrrolidin-2-yl)pyridine

3. L-nor-nicotine

4. Nornicotin

5. (s)-nornicotine

6. 1'-demethyl Nicotine

7. S-(-)-nornicotine

8. Pyridine, 3-(2s)-2-pyrrolidinyl-

9. Nicotine, 1'-demethyl-, (s)-

10. (s)-1'-demethylnicotine

11. Chembl6200

12. 83h6l5qd8z

13. Chebi:28313

14. (-)-nornicotine

15. Pyridine, 3-(2-pyrrolidinyl)-, (s)-

16. (s)-3-pyrrolidin-2-yl-pyridine

17. 1'-demethylnicotine

18. 3-((2s)-pyrrolidin-2-yl)pyridine

19. (s)-2-(3-pyridyl)pyrrolidine

20. Brn 0081968

21. Pyridine, 3-(2-pyrrolidinyl)-,(s)-

22. Unii-83h6l5qd8z

23. 3-(2-pyrrolidinyl)-(s)-pyridine

24. Hsdb 8034

25. 1''-demethyl Nicotine

26. (-)-(s)-nornicotine

27. (s)-(-)-nornicotine

28. Nornicotine [mi]

29. (s)-1''-demethylnicotine

30. 5-23-06-00062 (beilstein Handbook Reference)

31. Nornicotine, Dl-(rg)

32. Schembl158146

33. Dtxsid7075420

34. Nicotine, 1'-demethyl-

35. Us8609708, 90 Nornicotine

36. Zinc391820

37. 3-[(2s)-2-pyrrolidinyl]pyridine

38. Bdbm50035415

39. Cs3561

40. Mfcd03703484

41. Akos006277281

42. Cs-w021170

43. Hy-w040430

44. 3-(2s)-2-pyrrolidinylpyridine

45. Ds-15937

46. Nicotine Impurity F [ep Impurity]

47. A827730

48. Nicotine Related Compound F [usp Impurity]

49. Nicotine Resinate Impurity F [ep Impurity]

50. Nicotine Ditartrate Dihydrate Impurity F [ep Impurity]

51. 13450-58-3

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂N₂
Molecular Weight	148.20 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	148.100048391 g/mol
Monoisotopic Mass	148.100048391 g/mol
Topological Polar Surface Area	24.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	125
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Insecticides

Pesticides designed to control insects that are harmful to man. The insects may be directly harmful, as those acting as disease vectors, or indirectly harmful, as destroyers of crops, food products, or textile fabrics. (See all compounds classified as Insecticides.)

4.2 Metabolism/Metabolites

Nornicotine is a known human metabolite of nicotine.

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