Basic information
- Name:
GCLE
- CAS No.:
104146-10-3
- Molecular Structure:
- Formula:
- C24H23ClN2O5S
- Synonyms:
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-, (4-methoxyphenyl)methylester, (6R,7R)- (9CI);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-trans)-;7-Phenylacetamido-3-(chloromethyl)-3-cephem-4-carboxylic acidp-methoxybenzyl ester;
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Chemistry
Molecular Structure of Gcle (CAS NO.104146-10-3) :
IUPAC Name: (4-Methoxyphenyl)methyl (6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula: C24H23ClN2O5S
Molecular Weight: 486.97
CAS NO: 104146-10-3
Index of Refraction: 1.657
H bond acceptors: 7
H bond donors: 1
Freely Rotating Bonds: 9
Polar Surface Area: 101.45Å2
Surface Tension: 64.8 dyne/cm
Density: 1.41 g/cm3
Flash Point: 411.4 °C
Enthalpy of Vaporization: 110.23 kJ/mol
Boiling Point: 756.6 °C at 760 mmHg
Vapour Pressure: 8.78E-23 mmHg at 25°C
InChI
InChI=1/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)/t20-,23-/m1/s1
Smiles
N12C(=O)[C@H]([C@H]1SCC(=C2C(OCc1ccc(cc1)OC)=O)CCl)NC(=O)Cc1ccccc1
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 2500mg/kg (2500mg/kg) | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 15(Suppl, | |
| rat | LD50 | skin | > 2gm/kg (2000mg/kg) | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 15(Suppl, |
Specification
GCLE , with CAS number of 104146-10-3, can be called 4-Methoxybenzyl (6R)-3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate ; 4-Methoxybenzyl-(6R)-3-(chlormethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat ; 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-, (4-methoxyphenyl)methyl ester, (6R)- .
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