CAS 113479-65-5|(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride|7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-met...

General Information

Structure

Molecular Formula

C₁₆H₁₈Cl₂N₂O₄S

Molecular Mass

405.29612

Exact Mass

404.03643343

Charge

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

InChIKey

LYIIGHOYDRRHAJ-XRZFDKQNSA-N

Canonic Smiles

ClCC1=C(C(=O)OCc2ccc(cc2)OC)N2[C@H](SC1)[C@@H](C2=O)N.Cl

Isomeric Smiles

N12C(=C(CS[C@@H]1[C@@H](C2=O)N)CCl)C(=O)OCc1ccc(cc1)OC.Cl

Calculated Properties

JChem

Acid pKa

15.404817

H Acceptors

H Donor

LogD (pH = 5.5)

-0.54991376

LogD (pH = 7.4)

1.0171213

Log P

1.3097008

Molar Refractivity

92.4828

Polarizability

36.181755

Polar Surface Area

81.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

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

Synonyms

7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride7-Amino-3 chloromethyl-3-cephem-4-carboxylic Acid p-Methoxybenzyl Ester Hydrochloride(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

IUPAC Traditional 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

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID