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100727-33-1,MFCD00005670
Catalog No.:AA0002NI
100727-33-1 | 2-(Benzylsulfanyl)pyridine-4-carboxylic acid
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250mg
95.0%
3 weeks  
$168.00   $118.00
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Technical Information
Catalog Number:
AA0002NI
Chemical Name:
2-(Benzylsulfanyl)pyridine-4-carboxylic acid
CAS Number:
100727-33-1
Molecular Formula:
C13H11NO2S
Molecular Weight:
245.2969
MDL Number:
MFCD00005670
IUPAC Name:
2-benzylsulfanylpyridine-4-carboxylic acid
InChI:
InChI=1S/C13H11NO2S/c15-13(16)11-6-7-14-12(8-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
InChI Key:
NYKDXIPQSUIQNT-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccnc(c1)SCc1ccccc1
Properties
Computed Properties
 
Complexity:
254  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.051g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
245.296g/mol
Monoisotopic Mass:
245.051g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  

Synonyms
 
2-(benzylsulfanyl)pyridine-4-carboxylic acid 
100727-33-1 
AKOS000214974 
MCULE-3597944090 
NE52793 
EN300-53344 
2-(Benzylthio)pyridine-4-carboxylic acid, AldrichCPR 
Z227823130 
2-(Benzylthio)isonicotinic acid 
4-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]- 
ACMC-20m3su 
AC1Q733W 
CHEMBL3464878 
CTK0D9989 
DTXSID90654511 
ZINC5947174 
Literature
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