CAS 551-16-6

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Also known as: 551-16-6, 6-apa, Penicin, Penin, Aminopenicillanic acid, 6-aps

Molecular Formula

C₈H₁₂N₂O₃S

Molecular Weight

216.26 g/mol

InChI Key

NGHVIOIJCVXTGV-ALEPSDHESA-N

FDA UNII

QR0C4R7XVN

1 2D Structure

CAS 551-16-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

2.1.3 InChI Key

NGHVIOIJCVXTGV-ALEPSDHESA-N

2.1.4 Canonical SMILES

CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C

2.1.5 Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C

2.2 Other Identifiers

2.2.1 UNII

QR0C4R7XVN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-apa Cpd

2. Aminopenicillanic Acid

3. Aminopenicillanic Acid, Potassium Salt

4. Aminopenicillanic Acid, Sodium Salt

2.3.2 Depositor-Supplied Synonyms

1. 551-16-6

2. 6-apa

3. Penicin

4. Penin

5. Aminopenicillanic Acid

6. 6-aps

7. (2s,5r,6r)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid

8. Phenacyl 6-aminopenicillinate

9. 6-aminopenicillamine Acid

10. (+)-6-aminopenicillanic Acid

11. 6-aminopenicillanate

12. Ai3-52557

13. Chebi:16705

14. 6-amino-penicillanic Acid

15. Mfcd00005176

16. Qr0c4r7xvn

17. 6beta-aminopenicillanic Acid

18. (2s,5r,6r)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure

19. Chembl1236749

20. 6-amino-2,2-dimethylpenam-3alpha-carboxylic Acid

21. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-amino-3,3-dimethyl-7-oxo-, (2s,5r,6r)-

22. Sr-01000640154-1

23. 6-aminopenicillanicacid

24. 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid, 6-amino-3,3-dimethyl-7-oxo-, (2s,5r,6r)-

25. Einecs 208-993-4

26. Unii-qr0c4r7xvn

27. Nsc 50071

28. Nsc-50071

29. Ncgc00160198-01

30. (2s,5r,6r)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid

31. (2s,5r,6r)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid (6-aminopenicillanic Acid)

32. Amino Penicillanic Acid

33. 6-aminopenicillanic-acid

34. 6-aminopenici Llanic Acid

35. Bmse000312

36. Epitope Id:117703

37. Ec 208-993-4

38. Dsstox_cid_26097

39. Dsstox_rid_81336

40. Dsstox_gsid_46097

41. Schembl66332

42. Amoxicillin Related Compound A

43. Dtxsid7046097

44. 09070_fluka

45. 6-aminopenicillinic Acid (6-apa)

46. Bcp13375

47. Str03060

48. Zinc3860188

49. Tox21_111749

50. Bdbm50420257

51. Ccg-50809

52. S5035

53. (+)-6-aminopenicillanic Acid, 96%

54. 6-aminopenicillanic Acid [mi]

55. Akos015907713

56. Cs-w014265

57. Hy-w013549

58. Ks-5277

59. S12351

60. Ac-11282

61. Cas-551-16-6

62. Ampicillin Impurity A [ep Impurity]

63. Piperacillin Sodium Impurity H [ep]

64. A0800

65. Amoxicillin Related Compound A [usp-rs]

66. C02954

67. (+)-6-aminopenicillanic Acid, Analytical Standard

68. A830497

69. Sulbactam Sodium Impurity B [ep Impurity]

70. Amoxicillin Sodium Impurity A [ep Impurity]

71. Cloxacillin Sodium Impurity C [ep Impurity]

72. Q2823234

73. W-105586

74. 6beta-amino-2,2-dimethylpenam-3alpha-carboxylic Acid

75. Amoxicillin Related Compound A [usp Impurity]

76. Amoxicillin Trihydrate Impurity A [ep Impurity]

77. Ampicillin Trihydrate Impurity A [ep Impurity]

78. Dicloxacillin Sodium Impurity C [ep Impurity]

79. Benzylpenicillin Sodium Impurity A [ep Impurity]

80. Phenoxymethylpenicillin Impurity C [ep Impurity]

81. Z1741972222

82. (3s,5r,6r)-6-amino-2,2-dimethylpenam-3-carboxylic Acid

83. Benzylpenicillin Potassium Impurity A [ep Impurity]

84. (3s, 5r, 6r)-6-amino-2,2-dimethylpenam-3-carboxylic Acid

85. Oxacillin Sodium Monohydrate Impurity A [ep Impurity]

86. Phenoxymethylpenicillin Potassium Impurity C [ep Impurity]

87. Flucloxacillin Impurity C, European Pharmacopoeia (ep) Reference Standard

88. (2s)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid

89. Amoxicillin Related Compound A, United States Pharmacopeia (usp) Reference Standard

90. (2s,5r,6r)-(+)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid

91. (2s,5r,6r)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid

92. [2s-(2alpha,5alpha,6beta)]-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid

93. 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid, 6-amino-3,3-dimethyl-7-oxo-, (2s,6r)-

94. 6-apa (2s,5r,6r)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Penicin Penin

95. Rel-(2r,6s)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid

96. X1e

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂N₂O₃S
Molecular Weight	216.26 g/mol
XLogP3	-2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	216.05686342 g/mol
Monoisotopic Mass	216.05686342 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	318
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1