(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-((2-phenylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate

HCID 10874591CAS 104146-10-3

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
InChIKey: KFCMZNUGNLCSJQ-NFBKMPQASA-N
Molecular formula: C24H23ClN2O5S
Average molar mass: 487 g/mol
Monoisotopic mass: 486.10162052

Names & identifiers

Preferred name: (4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-((2-phenylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate
IUPAC: (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
English name: GCLE
Molecular formula: C24H23ClN2O5S
Molecular weight: 486.97

Names & synonyms

104146-10-3GCLET517UKN60D(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-((2-phenylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylateRefChem:10504354-Methoxybenzyl 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate(6R,7R)-4-Methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateMFCD001912537-Phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic acid-p-methoxybenzyl ester(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Show more names

7-PHENYLACETAMINO-3-CHLOROMETHYL-3-CEPHEM4-CARBOXYLIC ACID P-METHOXYBENZYL ESTERCephalosporin Impurity 4GCLE:INTERMEDIATE FOR CEPHALOSPORIN7-Phenglacetamido-3-chloromethyl Cephalosp5-Thia-1-azabicyclo(4,2,0)oct-2-ene-2-carboxylic acid, 3-4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylac7-Phenglacetamido-3-chloromethyl-3-cephem-4-carboxylic acid p-(4-methoxyphenyl)methylester,(6r-trans)-7-((phenylacetyl)amino)

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-,(4-methoxyphenyl)methyl ester, (6R,7R)-(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateUNII-T517UKN60D(6S)-4-Methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate7-Phenylacetamido-3-chloromethylcephem-4-carbonic acid p-methoxybenzyl ester5-Thia-1-azabicyclo(4,2,0)oct-2-ene-2-carboxylic acid, 3-(chloromethyl)-8-oxo-7-((phenylacetyl)amino)-, (4-methoxyphenyl)methyl ester, (6R-trans)-Cefditoren Pivoxil Impurity 61CHEMBL385813

Database identifiers

CAS: 104146-10-3
PubChem CID: 10874591
DTXSID: DTXSID101009945
ChEMBL: CHEMBL385813
UNII: T517UKN60D
EC Number: 403-040-0、600-526-6
Nikkaji: J261.921K

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 110 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 33
Formal charge: 0
Complexity: 777

Physicochemical properties

Melting point: 153 · 153-155°C
Boiling point: 756.6 · 756.6±60.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
form: Solid
pka: 13.61 · 13.61±0.60(Predicted)
color: White to Off-White
optical activity: Consistent with structure
InChIKey: KFCMZNUGNLCSJQ-NFBKMPQASA-N
SMILES: N12[C@@]([H])([C@H](NC(CC3=CC=CC=C3)=O)C1=O)SCC(CCl)=C2C(OCC1=CC=C(OC)C=C1)=O
CAS DataBase Reference: 104146 · 104146-10-3(CAS DataBase Reference)
FDA UNII: 517 UKN60D · T517UKN60D
Symbol(GHS): 8 · GHS08
Signal word: Danger
Hazard statements: 334 · H334-H317
Precautionary statements: 261 · P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
RTECS: 369883 · XI0369883
HS Code: 2941.9 · 2941.90.3000
REACH Registrations: Active

Safety & regulation

Hazard information

Regulatory InformationREACH registered substance: 4-methoxybenzyl 3-chloromethyl-5-oxo-6-phenylacetamido-(2H)5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (EC: 403-040-0)

Safety data

rtecs: XI0369883
hs_code: 2941.90.3000
Signal word: Danger
Symbol(GHS): GHS08
Hazard statements: H334-H317
REACH Registrations: Active
Precautionary statements: P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501