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Basic Information
CAS No.: 36923-21-4
Name: 7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester
Article Data: 3
Molecular Structure:
Molecular Structure of 36923-21-4 (7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester)
Formula: C20H18N2O3S
Molecular Weight: 366.441
Synonyms: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-8-oxo-, diphenylmethyl ester, (6R-trans)-;Diphenylmethyl 7b-amino-3-cephem-4-carboxylate;
EINECS: 813-561-9
Density: 1.397 g/cm3
Melting Point: 164.0 to 168.0 °C
Boiling Point: 587.751 °C at 760 mmHg
Flash Point: 309.261 °C
PSA: 97.93000
LogP: 3.08370
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Chemistry

Molecular Structure of 7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester (CAS NO.36923-21-4):

Systematic Name: Benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: c1ccc(cc1)C(c2ccccc2)OC(=O)C3=CCSC4N3C(=O)[C@@H]4N
InChI: InChI=1/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2/t16-,19?/m0/s1
InChIKey: NYYBPASOTOAXQW-UCFFOFKABQ 
Empirical Formula: C20H18N2O3S
Molecular Weight: 366.43
Nominal Mass: 366 Da
Average Mass: 366.4335 Da
Monoisotopic Mass: 366.103812 Da 
H bond acceptors: 5
H bond donors: 2
Freely Rotating Bonds: 6
Index of Refraction: 1.701
Molar Refractivity: 101.53 cm3
Molar Volume: 262.3 cm3
Surface Tension: 68.9 dyne/cm
Density: 1.39 g/cm3
Flash Point: 309.3 °C
Enthalpy of Vaporization: 87.75 kJ/mol
Boiling Point: 587.8 °C at 760 mmHg
Vapour Pressure: 8.54E-14 mmHg at 25 °C

Specification

 7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester (CAS NO.36923-21-4), its Synonyms are 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-8-oxo-, diphenylmethyl ester, (6R,7R)- ; Diphenylmethyl 7b-amino-3-cephem-4-carboxylate ; 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-8-oxo-, diphenylmethyl ester, (6R-trans)- ; 7-AICA .