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113479-65-5

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

CAS No: 113479-65-5 Catalog No: AG00387A MDL No:MFCD00191255

Product Description

Catalog Number:
AG00387A
Chemical Name:
(6R,7R)-4-Methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride
CAS Number:
113479-65-5
Molecular Formula:
C16H18Cl2N2O4S
Molecular Weight:
405.2961
MDL Number:
MFCD00191255
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
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
SMILES:
ClCC1=C(C(=O)OCc2ccc(cc2)OC)N2[C@H](SC1)[C@@H](C2=O)N.Cl
EC Number:
601-254-0

Properties

Complexity:
548  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
404.036g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
405.29g/mol
Monoisotopic Mass:
404.036g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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