CAS 505-66-8

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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 Formula	C₅H₁₂N₂
Molecular Weight	100.16 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	100.100048391 g/mol
Monoisotopic Mass	100.100048391 g/mol
Topological Polar Surface Area	24.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	39.3
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

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