CAS 24701-69-7

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Also known as: 7-amca, 24701-69-7, 7-amino-3-methoxymethyl-3-cephem-4-carboxylic acid, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(methoxymethyl)-8-oxo-, (6r,7r)-, 7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Schembl6652320

Molecular Formula

C₉H₁₂N₂O₄S

Molecular Weight

244.27 g/mol

InChI Key

BDSDFCVDQUGOFB-SVGQVSJJSA-N

1 2D Structure

CAS 24701-69-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C9H12N2O4S/c1-15-2-4-3-16-8-5(10)7(12)11(8)6(4)9(13)14/h5,8H,2-3,10H2,1H3,(H,13,14)/t5-,8-/m1/s1

2.1.3 InChI Key

BDSDFCVDQUGOFB-SVGQVSJJSA-N

2.1.4 Canonical SMILES

COCC1=C(N2C(C(C2=O)N)SC1)C(=O)O

2.1.5 Isomeric SMILES

COCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 7-amca

2. 7-amino-4-methylcoumarin-3-acetate

3. 7-amino-4-methylcoumarin-3-acetic Acid

2.2.2 Depositor-Supplied Synonyms

1. 7-amca

2. 24701-69-7

3. 7-amino-3-methoxymethyl-3-cephem-4-carboxylic Acid

4. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-(methoxymethyl)-8-oxo-, (6r,7r)-

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

6. Schembl6652320

7. Dtxsid20947640

8. Bcp12162

9. Mfcd09839433

10. Zinc59834247

11. Akos015999168

12. 7-amino -3-methoxycephalosporanic Acid

13. Bs-41663

14. Cs-0062022

15. W16720

16. 701a697

17. A877828

18. (7r)-7-amino-3-(methoxymethyl)cepham-3-ene-4-carboxylic Acid

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂N₂O₄S
Molecular Weight	244.27 g/mol
XLogP3	-4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	244.05177804 g/mol
Monoisotopic Mass	244.05177804 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	382
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