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CAS No.: 113479-65-5
Name: 7-AMINO-3-CHLOROMETHYL-3-CEPHEM-4-CARBOXYLIC ACID P-METHOXYBENZYL ESTER, HYDROCHLORIDE
Article Data: 2
Molecular Structure:
Molecular Structure of 113479-65-5 (7-AMINO-3-CHLOROMETHYL-3-CEPHEM-4-CARBOXYLIC ACID P-METHOXYBENZYL ESTER, HYDROCHLORIDE)
Formula: C16H18Cl2N2O4S
Molecular Weight: 405.302
Synonyms: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester,monohydrochloride, (6R,7R)- (9CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-,(4-methoxyphenyl)methyl ester, monohydrochloride, (6R-trans)-;
Melting Point: 155-157 °C
Boiling Point: 601.1°C at 760 mmHg
Flash Point: 317.4°C
Appearance: Pale yellow solid
PSA: 107.16000
LogP: 2.91390
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Raw Materials
104146-10-3
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Specification

 The (6R,7R)-7-Amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-methoxyphenyl)methyl ester hydrochloride, with the CAS registry number 113479-65-5,is also known as 7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester, hydrochloride. It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals. This chemical's molecular formula is C16H18Cl2N2O4S and molecular weight is 405.3. What's more,Its systematic name is (6R,7R)-7-Amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-methoxyphenyl)methyl ester hydrochloride.It is a Pale Yellow Solidb which is a Cefazolin intermediate as antibacterials.

Physical properties about (6R,7R)-7-Amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-methoxyphenyl)methyl ester hydrochloride are:
(1)ACD/LogP:0.592; (2)# of Rule of 5 Violations:0; (3)ACD/LogD (pH 5.5):0.54; (4)ACD/LogD (pH 7.4):0.59; (5)ACD/BCF (pH 5.5):1.47; (6)ACD/BCF (pH 7.4):1.66; (7)ACD/KOC (pH 5.5):44.44; (8)ACD/KOC (pH 7.4): 49.93; (9)#H bond acceptors: 6; (10)#H bond donors:2; (11)#Freely Rotating Bonds:7; (12)Flash Point:317.4 °C; (13)Enthalpy of Vaporization:91.11 kJ/mol; (14)Boiling Point:601.1 °C at 760 mmHg; (15)Vapour Pressure:1E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)(1)O=C1C(N)[C@@H]2SC\C(CCl)=C(/N12)C(=O)OCc3ccc(OC)cc3.Cl;
(2)Std. InChI:InChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/t12?,15-;/m0./s1;
(3)Std. InChIKey:LYIIGHOYDRRHAJ-GNFRJPFZSA-N.