MolPort-001-794-514

Synopsis, Chemistry

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Also known as: 957-68-6, 7-aca, 7-aminocephalosporinic acid, 7-acs, 7beta-aminocephalosporanic acid, (7r)-7-aminocephalosporanic acid

Molecular Formula

C₁₀H₁₂N₂O₅S

Molecular Weight

272.28 g/mol

InChI Key

HSHGZXNAXBPPDL-HZGVNTEJSA-N

FDA UNII

9XI67897RG

1 2D Structure

MolPort-001-794-514

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1

2.1.3 InChI Key

HSHGZXNAXBPPDL-HZGVNTEJSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O

2.1.5 Isomeric SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

9XI67897RG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-aca Cpd

2.3.2 Depositor-Supplied Synonyms

1. 957-68-6

2. 7-aca

3. 7-aminocephalosporinic Acid

4. 7-acs

5. 7beta-aminocephalosporanic Acid

6. (7r)-7-aminocephalosporanic Acid

7. Chebi:2255

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

9. (6r,7r)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

10. (7r)-7-aminocephalosporanate

11. Cephalosporanic Acid, 7-amino

12. (6r,7r)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

13. 9xi67897rg

14. Dsstox_cid_25342

15. Dsstox_rid_80810

16. Dsstox_gsid_45342

17. 3-(acetoxymethyl)-7-aminocephem-4-carboxylic Acid

18. Mfcd00005177

19. (6r,7r)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (7-aca)

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

21. Chembl1615585

22. Unii-9xi67897rg

23. Ncgc00016552-01

24. (6r,7r)-3-((acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid

25. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 3-((acetyloxy)methyl)-7-amino-8-oxo-, (6r,7r)-

26. Cas-957-68-6

27. Prestwick_714

28. Einecs 213-485-0

29. (6r)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

30. Prestwick0_000424

31. Prestwick1_000424

32. Prestwick2_000424

33. Prestwick3_000424

34. Epitope Id:120362

35. 7-aminocephalosporanic-acid

36. Ec 213-485-0

37. 7-amino Cephalosporanic Acid

38. Schembl78638

39. Bspbio_000408

40. Aminocephalosporanic Acid, 7-

41. Spbio_002347

42. Bpbio1_000450

43. 7beta-amino-cephalosporanic Acid

44. Dtxsid9045342

45. 7-aminocephalosporanic Acid,(s)

46. 7-aminocephalosporanic Acid, 98%

47. Hms1569e10

48. Hms2096e10

49. Hms3713e10

50. (7r)-7-amino-cephalosporanic Acid

51. Amy24080

52. Bcp22888

53. Hy-b1434

54. Zinc3861379

55. 7-amino-cephalosporanic Acid

56. Tox21_110490

57. S2530

58. Akos015951379

59. Tox21_110490_1

60. Ccg-220424

61. Cs-4823

62. Smp2_000203

63. 7-aminocephalosporanic Acid [mi]

64. 7.beta.-aminocephalosporanic Acid

65. Ncgc00179570-01

66. Ncgc00179570-03

67. Ncgc00263474-01

68. Ac-24181

69. As-15727

70. Ceftriaxone Sodium Impurity E [ip]

71. (6r,7r)-3-(acetoxymethyl)-7-amino-8-

72. 7-aminocephalosporanic Acid [who-dd]

73. Oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-

74. A-5300

75. C07756

76. 957a686

77. Cefazolin Sodium Impurity H [ep Impurity]

78. Cefoperazone Sodium Impurity E [ep Impurity]

79. Q4642864

80. Brd-k65377893-001-01-7

81. 3-acetoxymethyl-7beta-aminoceph-3-em-4-carboxylic Acid

82. 7beta-amino-3-acetoxymethyl-3-cephem-4-carboxylic Acid

83. 7.beta.-amino-3-acetoxymethylcephemcarboxylic Acid

84. (6r,7r)-3-acetoxymethyl-7-aminoceph-3-em-4-carboxylic Acid

85. 3-acetoxymethyl-7.beta.-aminoceph-3-em-4-carboxylic Acid

86. 3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic Acid

87. 7-aminocephalosporanic Acid, Antibiotic For Culture Media Use Only

88. 3-acetoxymethylen-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid

89. (6r,7r)-3-(acetoxymethyl)-7-amino-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

90. (6r,7r)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

91. 4kr

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂N₂O₅S
Molecular Weight	272.28 g/mol
XLogP3	-4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	272.04669266 g/mol
Monoisotopic Mass	272.04669266 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	461
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