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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

10 API Suppliers, 10 USDMF, $ API Reference Price

10 API Suppliers
10 USDMF
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Chemistry

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Also known as: 26395-99-3, 7-amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-adca, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, 7 adca, (6r,7s)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Molecular Formula

C₈H₁₀N₂O₃S

Molecular Weight

214.24 g/mol

InChI Key

NVIAYEIXYQCDAN-UHFFFAOYSA-N

1 2D Structure

7-Aminodesacetoxycephalosporanic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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)

2.1.3 InChI Key

NVIAYEIXYQCDAN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(N2C(C(C2=O)N)SC1)C(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 7-adca

2. 7-aminodeacetoxycephalosporanic Acid

3. 7-aminodesacetoxycephalosporanic Acid

4. 7-desacetoxyaminocephalosporanic Acid

2.2.2 Depositor-Supplied Synonyms

1. 26395-99-3

2. 7-amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

3. 7-adca

4. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-methyl-8-oxo-

5. 7 Adca

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

7. Cefadroxil Related Compound B

8. Cefazedone Impurity 13

9. Schembl106017

10. Chembl1161451

11. Dtxsid30860275

12. 127431-38-3

13. Bba39599

14. Mfcd00051489

15. Stk177282

16. Akos000300465

17. Akos016842776

18. Sb74898

19. Ac-19735

20. Ds-17735

21. Ft-0601130

22. Ft-0621338

23. C74366

24. 051a489

25. A877239

26. Sr-01000318637

27. Sr-01000318637-1

28. 7-amino-2-carboxy-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene

29. 7-amino-2-carboxy-3-methyl-8-oxo-5-thia-1aza-bicyclo[4.2.0]oct-2-ene

30. 3-methyl-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

31. 7-amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylicacid

32. 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]-oct-2-ene-2-carboxylic Acid

33. 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; 7-adca

34. Bicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-methyl-8-oxo-5-thia-1-aza-

2.3 Create Date

2005-03-25

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	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1