4-Methoxybenzyl (6R,7R)-7-Amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hydrochloride - CAS 113479-65-5

Name: 4-Methoxybenzyl (6R,7R)-7-Amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hydrochloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB003188
Product Name:	4-Methoxybenzyl (6R,7R)-7-Amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hydrochloride
CAS:	113479-65-5
Synonyms:	(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; (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
Application:	Cefazolin intermediate as antibacterials.

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IUPAC Name:	(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
Description:	Cefazolin intermediate as antibacterials.
Molecular Weight:	405.30
Molecular Formula:	C16H18Cl2N2O4S
Canonical SMILES:	COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3N)CCl.Cl
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-;/m1./s1
InChI Key:	LYIIGHOYDRRHAJ-XRZFDKQNSA-N
Boiling Point:	601.1 °C at 760 mmHg
Melting Point:	155-157 °C
Purity:	98 %
Appearance:	Pale yellow solid
MDL:	MFCD00191255
LogP:	2.91390

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P272, P280, P285, P302+P352, P304+P340, P304+P341, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2021087008-A1	Bacterial beta-lactamase responsive hydrogels	20191028
WO-2020018462-A1	A chromogenic beta-lactamase substrate	20180716
US-2021252010-A1	A chromogenic beta-lactamase substrate	20180716
US-10308666-B2	7-aminocephem derivative compounds	20141223
US-2016176897-A1	7-aminocephem derivative compounds	20141223

Complexity:	548
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	404.0364336
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	404.0364336
Rotatable Bond Count:	6
Topological Polar Surface Area:	107 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0

4-Methoxybenzyl (6R,7R)-7-Amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hydrochloride - CAS 113479-65-5

Technical Data

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