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Chemistry

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Also known as: Azepane, 111-49-9, Hexahydroazepine, Perhydroazepine, Homopiperidine, Hexamethylenimine
Molecular Formula
C6H13N
Molecular Weight
99.17  g/mol
InChI Key
ZSIQJIWKELUFRJ-UHFFFAOYSA-N
FDA UNII
CZD076G73R

Hexahydroazepine
1 2D Structure

Hexahydroazepine

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
azepane
2.1.2 InChI
InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
2.1.3 InChI Key
ZSIQJIWKELUFRJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CCCNCC1
2.2 Other Identifiers
2.2.1 UNII
CZD076G73R
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Hexahydroazepine

2. Hexahydroazepine Hydrochloride

3. Perhydroazepine

2.3.2 Depositor-Supplied Synonyms

1. Azepane

2. 111-49-9

3. Hexahydroazepine

4. Perhydroazepine

5. Homopiperidine

6. Hexamethylenimine

7. Hexahydro-1h-azepine

8. 1h-azepine, Hexahydro-

9. Azacycloheptane

10. 1-azacycloheptane

11. Azepan

12. Cyclohexamethylenimine

13. Hexamethylene Imine

14. Azepine, Hexahydro-

15. Nsc 16236

16. Mfcd00006934

17. Czd076g73r

18. G 0

19. Chebi:32616

20. Nsc-16236

21. Dsstox_cid_6879

22. Dsstox_rid_78234

23. Dsstox_gsid_26879

24. Cycloheptane, 1-aza-

25. Cas-111-49-9

26. Hsdb 562

27. Einecs 203-875-9

28. Un2493

29. Brn 0001084

30. Unii-czd076g73r

31. Cp 18407

32. Ai3-26610

33. Ccris 8886

34. Azepane #

35. Hexamethyleneimine, 99%

36. Wln: T7mtj

37. Hexamethylene Imine (hmi)

38. Ec 203-875-9

39. 5-20-04-00003 (beilstein Handbook Reference)

40. Chembl1375444

41. Dtxsid1026879

42. Hexamethyleneimine [hsdb]

43. 2,3,4,5,6,7-hexahydroazepine

44. Act03374

45. Cs-b0958

46. Nsc16236

47. Str01425

48. Zinc3636476

49. Tox21_201482

50. Tox21_303304

51. Stl124104

52. Akos000119078

53. Un 2493

54. 2,3,4,5,6,7-hexahydro-1h-azepine

55. Ncgc00091040-01

56. Ncgc00091040-02

57. Ncgc00257117-01

58. Ncgc00259033-01

59. Bp-30036

60. H0092

61. D77224

62. Hexamethyleneimine [un2493] [flammable Liquid]

63. Q421530

64. J-002592

65. J-521455

66. Z57127566

67. F2190-0324

2.4 Create Date
2004-09-16
3 Chemical and Physical Properties
Molecular Weight 99.17 g/mol
Molecular Formula C6H13N
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass99.104799419 g/mol
Monoisotopic Mass99.104799419 g/mol
Topological Polar Surface Area12 Ų
Heavy Atom Count7
Formal Charge0
Complexity37.4
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

HEXAMETHYLENEIMINE WAS FOUND TO BE A URINARY METABOLITE OF THE CARCINOGEN N-NITROSOHEXAMETHYLENEIMINE IN MALE RATS.

GRANDJEAN CJ; METABOLISM OF N-NITROSOHEXAMETHYLENEIMINE; J NATL CANCER INST 57(1) 181 (1976)


HEXAMETHYLENIMINE WAS FOUND TO BE A URINARY METABOLITE OF PIVMECILLINAM IN HUMANS.

HATTORI M ET AL; METABOLITES OF PIVMECILLINAM IN HUMAN URINE; CHEMOTHERAPY (TOKYO) 25(1) 123 (1977)


API Reference Price

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20-Jul-2021
21-Sep-2022
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