MolPort-001-795-206

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Also known as: 13182-89-3, Benzoyl metronidazole, Benzoylmetronidazole, 2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl benzoate, Klion suspension, 2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate

Molecular Formula

C₁₃H₁₃N₃O₄

Molecular Weight

275.26 g/mol

InChI Key

CUUCCLJJOWSASK-UHFFFAOYSA-N

FDA UNII

A355C835XC

Metronidazole Benzoate is the benzoate ester of metronidazole, a synthetic nitroimidazole derivative with antiprotozoal and antibacterial activities.

1 2D Structure

MolPort-001-795-206

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate

2.1.2 InChI

InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3

2.1.3 InChI Key

CUUCCLJJOWSASK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC=C(N1CCOC(=O)C2=CC=CC=C2)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

A355C835XC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Benzoylmetronidazole

2. Benzoylmetronidazole Monohydrate

3. Klion Suspension

2.3.2 Depositor-Supplied Synonyms

1. 13182-89-3

2. Benzoyl Metronidazole

3. Benzoylmetronidazole

4. 2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl Benzoate

5. Klion Suspension

6. 2-(2-methyl-5-nitroimidazol-1-yl)ethyl Benzoate

7. 2-methyl-5-nitro-1h-imidazole-1-ethyl Benzoate

8. Chebi:50688

9. A355c835xc

10. 1h-imidazole-1-ethanol, 2-methyl-5-nitro-, 1-benzoate

11. Flagyl S

12. Unii-a355c835xc

13. Metronidazole Benzoate [usp:ban]

14. Einecs 236-131-7

15. Metronidazoli Benzoas

16. Elyzol (tn)

17. Benzoylmetronildazole;

18. Oprea1_489419

19. Metronidazole Benzoate (usp)

20. Mls000590415

21. Schembl366213

22. Chembl1466172

23. Dtxsid60157221

24. Hms2569a06

25. Zinc163922

26. Bcp28722

27. Mfcd00693654

28. S5863

29. Akos015888108

30. Metronidazole Benzoate [mart.]

31. Ab06961

32. Ccg-253836

33. Metronidazole Benzoate [usp-rs]

34. Metronidazole Benzoate [who-dd]

35. Metronidazole Benzoate [who-ip]

36. Ncgc00160502-01

37. Ac-14443

38. Ac-33577

39. As-13537

40. Smr000217345

41. Db-042064

42. Hy-122975

43. Metronidazole Benzoate;benzoyl Metronidazole

44. Cs-0090787

45. Ft-0628935

46. Metronidazole Benzoate [ep Monograph]

47. Metronidazoli Benzoas [who-ip Latin]

48. Metronidazole Benzoate [usp Monograph]

49. C90395

50. D08214

51. 2-(2-methyl-5-nitro-1-imidazolyl)ethyl Benzoate

52. 5-nitro-2-methyl-1-(2-benzoyloxyethyl)-imidazole

53. A806316

54. 2-(2-methyl-5-nitro-imidazol-1-yl)ethyl Benzoate

55. Q12199321

56. Benzoic Acid 2-(2-methyl-5-nitro-1-imidazolyl)ethyl Ester

57. Benzoic Acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl Ester

58. Metronidazole Benzoate; 2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl Benzoate

2.4 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃N₃O₄
Molecular Weight	275.26 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	275.09060590 g/mol
Monoisotopic Mass	275.09060590 g/mol
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	352
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