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27255-72-7

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Basic Information
CAS No.: 27255-72-7
Name: 7-Phenyl-acetamido-deacetoxy-cephalosporanic-acid
Article Data: 11
Molecular Structure:
Molecular Structure of 27255-72-7 (7-Phenyl-acetamido-deacetoxy-cephalosporanic-acid)
Formula: C16H16 N2 O4 S
Molecular Weight: 332.38
Synonyms: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-methyl-8-oxo-7-(2-phenylacetamido)- (8CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-methyl-8-oxo-7-[(phenylacetyl)amino]-, (6R,7R)- (9CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-methyl-8-oxo-7-[(phenylacetyl)amino]-, (6R-trans)-;3-Methyl-7-phenylacetamido-3-cephem-4-carboxylic acid; 3-Methyl-7b-phenylacetamidoceph-3-em-4-carboxylicacid; 7-Phenylacetamido-3-methyl-3-cephem-4-carboxylic acid;7-Phenylacetamidodeacetoxycephalosporanic acid; 7-Phenylacetamidodesacetoxycephalosporanicacid; 7b-Phenylacetamido-3-methylceph-3-em-4-carboxylicacid; Cephalosporanic acid G; Deacetoxycephalosporin G;G-Deacetoxycephalosporanic acid; RO 23-9981
EINECS: 248-379-3
Density: 1.46g/cm3
Boiling Point: 707.7°C at 760 mmHg
Flash Point: 381.8°C
PSA: 112.01000
LogP: 1.31640
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Chemistry

Molecular structure of 7-Phenyl-acetamido-deacetoxy-cephalosporanic-acid (CAS NO.27255-72-7) is:

Product Name: 7-Phenyl-acetamido-deacetoxy-cephalosporanic-acid
CAS Registry Number: 27255-72-7
IUPAC Name: (6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Weight: 332.37424 [g/mol]  
Molecular Formula: C16H16N2O4S  
XLogP3: 0.9  
H-Bond Donor: 2  
H-Bond Acceptor: 4
EINECS: 248-379-3
Index of Refraction: 1.679 
Molar Refractivity: 85.81 cm3 
Molar Volume: 227.1 cm3
Surface Tension: 71.6 dyne/cm 
Density: 1.46 g/cm3 
Flash Point: 381.8 °C 
Enthalpy of Vaporization: 108.69 kJ/mol 
Boiling Point: 707.7 °C at 760 mmHg 
Vapour Pressure: 5.08E-21 mmHg at 25 °C 
Related Registry Number: 34708-38-8 (potassium salt)
Canonical SMILES: CC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)O
Isomeric SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)O
InChI: InChI=1S/C16H16N2O4S/c1-9-8-23-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15-/m1/s1 
InChIKey: CIPQGGYPCPIDBB-IUODEOHRSA-N

Specification

 7-Phenyl-acetamido-deacetoxy-cephalosporanic-acid , its cas register number is 27255-72-7. It also can be called  Phenylacetyl 7-aminodesacetoxycephalosporanic acid ; (6R-trans)-3-Methyl-8-oxo-7-(phenylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid ; 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-((phenylacetyl)amino)-, (6R-trans)- .