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Also known as: 22252-43-3, 7-aminodeacetoxycephalosporanic acid, (6r,7r)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-adca, 7-amino-3-methyl-3-cephem-4-carboxylic acid, Cephalexin impurity b
Molecular Formula
C8H10N2O3S
Molecular Weight
214.24  g/mol
InChI Key
NVIAYEIXYQCDAN-CLZZGJSISA-N
FDA UNII
ANM3MSM8TN

CAS 22252-43-3
1 2D Structure

CAS 22252-43-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
2.1.2 InChI
InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1
2.1.3 InChI Key
NVIAYEIXYQCDAN-CLZZGJSISA-N
2.1.4 Canonical SMILES
CC1=C(N2C(C(C2=O)N)SC1)C(=O)O
2.1.5 Isomeric SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
ANM3MSM8TN
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 7-adca

2. 7-aminodeacetoxycephalosporanic Acid

3. 7-desacetoxyaminocephalosporanic Acid

2.3.2 Depositor-Supplied Synonyms

1. 22252-43-3

2. 7-aminodeacetoxycephalosporanic Acid

3. (6r,7r)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

4. 7-adca

5. 7-amino-3-methyl-3-cephem-4-carboxylic Acid

6. Cephalexin Impurity B

7. Anm3msm8tn

8. 3-methyl-7-aminoceph-3-em-4-carboxylic Acid

9. Cefalexine Ep Impurity B

10. 7beta-aminodeacetoxycephalosporanic Acid

11. Deacetoxycephalosporanic Acid

12. Chebi:64984

13. 7beta-amino-3-methyl-3-cephem-4-carboxylic Acid

14. 7beta-amino-3-methylceph-3-em-4-carboxylic Acid

15. 7-amino Desacetoxy Cephalosporanic Acid

16. 70287-30-8

17. 7-amino-3-methylceph-3-em-4-carboxylic Acid

18. 7-amino-3-deacetoxycephalosporanic Acid

19. 3-methyl-7beta-aminoceph-3-em-4-carboxylic Acid

20. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-methyl-8-oxo-, (6r,7r)-rel-

21. 3-methyl-7-amino-delta(3)-cephem-4-carboxylic Acid

22. 7-amino-3-methyl-delta(3)-cephem-4-carboxylic Acid

23. 3-methyl-7beta-amino-delta(3)-cephem-4-carboxylic Acid

24. 7beta-amino-3-methyl-delta(3)-cephem-4-carboxylic Acid

25. Unii-anm3msm8tn

26. Cefadroxil Related Compound B

27. Einecs 244-870-1

28. Ec 244-870-1

29. Dsstox_cid_31476

30. Dsstox_rid_97361

31. Dsstox_gsid_57687

32. Schembl6275649

33. Chembl3182744

34. Dtxsid4057687

35. Zinc2169127

36. Einecs 247-654-5

37. Tox21_113804

38. Mfcd00151456

39. S5021

40. 7-amino-desacetoxycephalosporanic Acid

41. Akos016003050

42. Cs-w014933

43. Db14107

44. Hy-w014217

45. (6r,7r)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid

46. (6r-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid

47. 7-aminodeacetoxycephalexanic Acid

48. Ncgc00253680-01

49. As-14611

50. Cefradine Impurity A [ep Impurity]

51. 7-aminodesacetoxycephalosporanic Acid, 98%

52. Cas-22252-43-3

53. Cefadroxil Impurity B [ep Impurity]

54. 7-amino-3-methylcephalosporanic Acid

55. Cefadroxil Related Compound B [usp-rs]

56. O10144

57. 7-amino-3-desacetoxycephalosporanic Acid

58. 252a433

59. 3-methyl-7-amino-delta3-cephem-4-carboxylic Acid

60. A816060

61. W-107490

62. 7-amino-3-methyl-3-cephen-4-carboxylic Acid

63. Cefadroxil Monohydrate Impurity B [ep Impurity]

64. Q27133562

65. (6r,7r)-7-amino-3-methylceph-3-em-4-carboxylic Acid

66. 3-methyl-7-amino-.delta.3-cephem-4-carboxylic Acid

67. 7-amino-3-methyl-.delta.3-cephan-4-carboxylic Acid

68. 7-amino-3-methyl-.delta.3-cephem-4-carboxylic Acid

69. 7.beta.-amino-3-methylceph-3-em-4-carboxylic Acid

70. 7-.beta.-amino-3-methyl-3-cephem-4-carboxylic Acid

71. 7-aminodesacetoxycephalosporanic Acid, European Pharmacopoeia (ep) Reference Standard

72. Cefadroxil Related Compound B, United States Pharmacopeia (usp) Reference Standard

73. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-amino-3-methyl-8-oxo-, (6r,7r)-

2.4 Create Date
2005-07-12
3 Chemical and Physical Properties
Molecular Weight 214.24 g/mol
Molecular Formula C8H10N2O3S
XLogP3-3.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass214.04121336 g/mol
Monoisotopic Mass214.04121336 g/mol
Topological Polar Surface Area109 Ų
Heavy Atom Count14
Formal Charge0
Complexity353
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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