CAS 505-66-8

Chemistry

Chemistry

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2 Suppliers

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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Hunan Huateng Pharmaceutical Co., Ltd. is a research-based manufacturer and supplier of combinatorial bui...

Hunan Huateng Pharmaceutical Co., Ltd. is a research-based manufacturer and supplier of combinatorial building blocks, organics and fine chemicals, with 5000m2 laboratory and over 100 experienced chemists. Huateng is dedicated to bring high quality and cost effective chemical products and services to our clients. Our versatile chemical synthesis expertise and manufacturing capability prepare us to produce a variety of known, novel or even hard-to-find chemicals from kg to ton scale.

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