CAS 4897-25-0

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CHEMISTRY

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BUILDING BLOCK

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1 End Use APIs
15 Related Intermediates

Chemistry

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Also known as: 4897-25-0, 5-chloro-1-methyl-4-nitro-1h-imidazole, 1h-imidazole, 5-chloro-1-methyl-4-nitro-, 1-methyl-5-chloro-4-nitroimidazole, Pcmni, Imidazole, 5-chloro-1-methyl-4-nitro-

Molecular Formula

C₄H₄ClN₃O₂

Molecular Weight

161.55 g/mol

InChI Key

OSJUNMSWBBOTQU-UHFFFAOYSA-N

FDA UNII

P917JW98BD

1 2D Structure

CAS 4897-25-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-1-methyl-4-nitroimidazole

2.1.2 InChI

InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3

2.1.3 InChI Key

OSJUNMSWBBOTQU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=NC(=C1Cl)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

P917JW98BD

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-methyl- 4-nitro-5-chloroimidazoles

2. 1-methyl-5-chloro-4-nitroimidazole

3. Cmni

4. Nsc 7852

2.3.2 Depositor-Supplied Synonyms

1. 4897-25-0

2. 5-chloro-1-methyl-4-nitro-1h-imidazole

3. 1h-imidazole, 5-chloro-1-methyl-4-nitro-

4. 1-methyl-5-chloro-4-nitroimidazole

5. Pcmni

6. Imidazole, 5-chloro-1-methyl-4-nitro-

7. Cmni

8. 1-methyl-4-nitro-5-chloroimidazole

9. Mfcd00233664

10. 1-methyl-4-nitro-5-chloro Imidazole

11. S 50154-9

12. P917jw98bd

13. Nsc-7852

14. Einecs 225-521-2

15. Brn 0136775

16. Unii-p917jw98bd

17. Ai3-51948

18. Nsc 7852

19. Azathioprine Ep Impurity C

20. Mls001049362

21. Schembl3236045

22. Chembl1610328

23. Dtxsid00197646

24. Nsc7852

25. Hms2797b15

26. Albb-010478

27. Zinc1081474

28. 5 Chloro-1-methyl-4-nitroimidazole

29. Bbl012664

30. Stk744422

31. 5-chloro-1-methyl-4-nitro Imidazole

32. Akos001116763

33. Ds-0882

34. Ncgc00246386-01

35. Ac-11011

36. Smr000427350

37. Sy020982

38. 5-chloro-1-methyl-4-nitroimidazole, 98%

39. 5-chloro-1-methyl-4-nitro-1h-imidazole #

40. Am20100205

41. Azathioprine Impurity C [ep Impurity]

42. C1646

43. Cs-0144974

44. Ft-0620216

45. 5-chloro-1-methyl-4-nitroimidazole-[13c4]

46. A(s50154-9)

47. 897c250

48. W-106034

49. Q27286392

50. 5-chloro-1-methyl-4-nitroimidazole 100 Microg/ml In Methanol

51. 5-chloro-1-methyl-4-nitro-1h-imidazole; Azathioprine Bp Impurity C

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₄ClN₃O₂
Molecular Weight	161.55 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	160.9992041 g/mol
Monoisotopic Mass	160.9992041 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	148
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