CAS 113479-65-5

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Also known as: 113479-65-5, (6r,7r)-4-methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride, 7-amino-3 chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride, (4-methoxyphenyl)methyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride, (4-methoxyphenyl)methyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride, 7-amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester, hcl

Molecular Formula

C₁₆H₁₈Cl₂N₂O₄S

Molecular Weight

405.3 g/mol

InChI Key

LYIIGHOYDRRHAJ-XRZFDKQNSA-N

1 2D Structure

CAS 113479-65-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/t12-,15-;/m1./s1

2.1.3 InChI Key

LYIIGHOYDRRHAJ-XRZFDKQNSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3N)CCl.Cl

2.1.5 Isomeric SMILES

COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3N)CCl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 113479-65-5

2. (6r,7r)-4-methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hydrochloride

3. 7-amino-3 Chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester Hydrochloride

4. (4-methoxyphenyl)methyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hydrochloride

5. (4-methoxyphenyl)methyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

6. 7-amino-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester, Hcl

7. Mfcd00191255

8. Lyiighoydrrhaj-xrzfdkqnsa-n

9. Ec 601-254-0

10. C16h18cl2n2o4s

11. Schembl3108183

12. Dtxsid70554722

13. Akos007930461

14. Cs-w018897

15. Gs-3595

16. 7-amino-3-chloromethyl-3-cephem-4-carboxylic Acidp-methoxybenzyl Ester Hydrochloride

17. (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (4-methoxyphenyl)methyl Ester Hydrochloride

18. 4-methoxybenzyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate Hydrochloride (1:1)

19. J-002968

20. 7-amino-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester Hcl

21. 4-methoxybenzyl 7 Beta-amino-3-chloromethyl-ceph-3-em-4-carboxylate Hydrochloride

22. 4-methoxybenzyl 7beta-amino-3-chloromethyl-3-cephem-4-carboxylate Hydrochloride

23. 7-amino-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester,hcl

24. (4-methoxyphenyl)methyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate--hydrogen Chloride (1/1)

25. (6r,7r)-4-methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hcl

26. (6r,7r)-4-methoxybenzyl7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatehydrochloride

27. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl Ester, Monohydrochloride, (6r,7r)- (9ci)

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈Cl₂N₂O₄S
Molecular Weight	405.3 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	107
Heavy Atom Count	25
Formal Charge	0
Complexity	548
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	2