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CAS 505-66-8
Also known as: 505-66-8, 1,4-diazepane, 1,4-diazacycloheptane, 1h-1,4-diazepine, hexahydro-, Hexahydro-1,4-diazepine, [1,4]diazepane
Molecular Formula
C5H12N2
Molecular Weight
100.16  g/mol
InChI Key
FQUYSHZXSKYCSY-UHFFFAOYSA-N
FDA UNII
95CL167W8T

1 2D Structure

CAS 505-66-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1,4-diazepane
2.1.2 InChI
InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2
2.1.3 InChI Key
FQUYSHZXSKYCSY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CNCCNC1
2.2 Other Identifiers
2.2.1 UNII
95CL167W8T
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1,4-diazepane

2.3.2 Depositor-Supplied Synonyms

1. 505-66-8

2. 1,4-diazepane

3. 1,4-diazacycloheptane

4. 1h-1,4-diazepine, Hexahydro-

5. Hexahydro-1,4-diazepine

6. [1,4]diazepane

7. Perhydro-1,4-diazepine

8. Trimethyleneethylenediamine

9. Hexahydro-1h-1,4-diazepine

10. 1,4-diazepan

11. 95cl167w8t

12. 129549-81-1

13. Brn 0102711

14. Einecs 208-016-1

15. Mfcd00006933

16. Homopiperizine

17. Homopiperzine

18. Homopiperazine;

19. Unii-95cl167w8t

20. [1.4]diazepan

21. [1,4]-diazepane

22. 1,4-diazepane #

23. 1,4-perhydrodiazepine

24. Homopiperazine, 98%

25. Hexahydro-1h-4-diazepine

26. Perhydro-[1,4]-diazepine

27. Schembl34142

28. Hexahydro-2h-1,4-diazepine

29. 5-23-03-00240 (beilstein Handbook Reference)

30. Dtxsid1060130

31. Bcp15067

32. Str02277

33. Stl197515

34. Zinc19230128

35. Akos000119722

36. Ac-4548

37. Cs-w007768

38. Lf-0555

39. 501944-12-3

40. Am100887

41. Db-007557

42. Ft-0600442

43. Ft-0660667

44. Ft-0688601

45. H0572

46. Homopiperazine, Technical, >=98.0% (nt)

47. 2,3,4,5,6,7-hexahydro-1h-1,4-diazepine

48. F10906

49. A828180

50. Q-101030

51. Q27271776

52. F0001-1316

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 100.16 g/mol
Molecular Formula C5H12N2
XLogP3-0.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass100.100048391 g/mol
Monoisotopic Mass100.100048391 g/mol
Topological Polar Surface Area24.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity39.3
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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