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ACTIVE PHARMA INGREDIENTS

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3 USDMF

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Also known as: 4-methoxybenzyl 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate, Mfcd00191253, Schembl9097187, Dtxsid00869417, 4-methoxybenzyl 3-(chloromethyl)-7-(2-phenylacetamido)-3-cephem-4-carboxylate, Act03151

Molecular Formula

C₂₄H₂₃ClN₂O₅S

Molecular Weight

487.0 g/mol

InChI Key

KFCMZNUGNLCSJQ-UHFFFAOYSA-N

1 2D Structure

Gcle:Intermediate For Cephalosporin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-methoxyphenyl)methyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)

2.1.3 InChI Key

KFCMZNUGNLCSJQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)CC4=CC=CC=C4)CCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4-methoxybenzyl 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate

2. Mfcd00191253

3. Schembl9097187

4. Dtxsid00869417

5. 4-methoxybenzyl 3-(chloromethyl)-7-(2-phenylacetamido)-3-cephem-4-carboxylate

6. Act03151

7. Bcp31228

8. Akos015964643

9. Ac-7598

10. Ls-15044

11. Sy059948

12. Db-040515

13. Ft-0602613

14. 7-phenglacetamido-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester

15. (4-methoxyphenyl)methyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

16. 3-(chloromethyl)-7-(phenylacetylamino)-8-oxo-1-aza-5-thiabicyclo[4.2.0]octa-2-ene-2-carboxylic Acid 4-methoxybenzyl Ester

17. 4-methoxybenzyl 3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₃ClN₂O₅S
Molecular Weight	487.0 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	486.1016207 g/mol
Monoisotopic Mass	486.1016207 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	777
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