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Home Halogens Pyrazinecarboxylic acid, 5-chloro-, ethyl ester

Pyrazinecarboxylic acid, 5-chloro-, ethyl ester

CAS No.:
54013-04-6
Catalog Number:
AG00DBG6
Molecular Formula:
C7H7ClN2O2
Molecular Weight:
186.5957
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Product Description
Catalog Number:
AG00DBG6
Chemical Name:
Pyrazinecarboxylic acid, 5-chloro-, ethyl ester
CAS Number:
54013-04-6
Molecular Formula:
C7H7ClN2O2
Molecular Weight:
186.5957
MDL Number:
MFCD18070850
IUPAC Name:
ethyl 5-chloropyrazine-2-carboxylate
InChI:
InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3
InChI Key:
CFKGDFQQELWOHA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnc(cn1)Cl
Properties
Complexity:
166  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.02g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.595g/mol
Monoisotopic Mass:
186.02g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
52.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
Literature
Title Journal
Quantitative structure-activity relationships for the in vitro antimycobacterial activity of pyrazinoic acid esters. Journal of medicinal chemistry 19960816
Pyrazinoic acid esters with broad spectrum in vitro antimycobacterial activity. Journal of medicinal chemistry 19950929
Properties