7-Aminocephalosporanic Acid Diphenylmethyl Ester - CAS 27266-61-1

Catalog:	BB075540
Product Name:	7-Aminocephalosporanic Acid Diphenylmethyl Ester
CAS:	27266-61-1
Synonyms:	(6R,7R)-3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Diphenylmethyl Ester; 7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Diphenylmethyl Ester, Acetate; 7-Aminocephalosporanic Acid Benzhydryl Ester; 7-Aminocephalosporanic Acid Diphenylmethyl Ester; Benzhydryl 7-Amino-3-cephem-4-carboxylate; Benzhydryl 7-Aminocephalosporanate; Benzhydryl 7β-Aminocephalosporanate; Diphenylmethyl 7-Aminocephalosporanate; Diphenylmethyl 7β-Aminocephalosporanate; Diphenylmethyl Aminocephalosporanate

Technical Data

IUPAC Name:	benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Description:	(7-Aminocephalosporanic acid diphenylmethyl ester is an intermediate in the synthesis of Cefmetazole (C242850), which is a semi-synthetic antibiotic derived from Cephamycin. Antibacterial.
Molecular Weight:	438.5
Molecular Formula:	C23H22N2O5S
Canonical SMILES:	CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4
InChI:	InChI=1S/C23H22N2O5S/c1-14(26)29-12-17-13-31-22-18(24)21(27)25(22)19(17)23(28)30-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,18,20,22H,12-13,24H2,1H3/t18-,22-/m1/s1
InChI Key:	SYPOLUBDFBZUAI-XMSQKQJNSA-N
Solubility:	Dichloromethane
Appearance:	Off White Solid

Complexity:	724
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	438.12494298
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	438.12494298
Rotatable Bond Count:	8
Topological Polar Surface Area:	124Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9