DSSTox_CID_31476

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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

1 2D Structure

DSSTox_CID_31476

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 Formula	C₈H₁₀N₂O₃S
Molecular Weight	214.24 g/mol
XLogP3	-3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	214.04121336 g/mol
Monoisotopic Mass	214.04121336 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	353
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1