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112811-90-2,MFCD00661380
Catalog No.:AA003HVB
112811-90-2 | 2-(Benzylthio)nicotinic acid
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Technical Information
Catalog Number:
AA003HVB
Chemical Name:
2-(Benzylthio)nicotinic acid
CAS Number:
112811-90-2
Molecular Formula:
C13H11NO2S
Molecular Weight:
245.2969
MDL Number:
MFCD00661380
IUPAC Name:
2-benzylsulfanylpyridine-3-carboxylic acid
InChI:
InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
InChI Key:
OJNZDGDYAXCHPB-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccnc1SCc1ccccc1
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-(benzylthio)nicotinic acid 
112811-90-2 
PubChem10737 
ACMC-20cuk0 
AC1Q5UUI 
2-Benzylthionicotinic acid 
ChemDiv3_013058 
AC1LFQ53 
2-(Benzylthio)nicotinicAcid 
MLS000046237 
3-Pyridinecarboxylic acid, 2-((phenylmethyl)thio)- 
SCHEMBL3594763 
2-(benzylsulfanyl)nicotinic acid 
CHEMBL1486593 
CTK0H4672 
OJNZDGDYAXCHPB-UHFFFAOYSA-N 
HMS1510B12 
HMS2446N24 
ZINC217951 
BCP21422 
ZX-AT008665 
CB-273 
MFCD00661380 
2-benzylsulfanylpyridine-3-carboxylic acid 
SBB053014 
2-Thiobenzypyridine-3-carboxylic acid 
AKOS000141734 
CS-W010252 
KS-0000152Y 
2-(Benzylthio)pyridine-3-carboxylic Acid 
AC-25120 
AJ-18006 
AK-32866 
AN-33474 
2-(benzylsulfanyl)pyridine-3-carboxylic acid 
SMR000031848 
TS-00746 
AX8014593 
BC4123398 
4CH-022431 
B4088 
FT-0642752 
ST24039564 
2-(phenylmethylthio)pyridine-3-carboxylic acid 
2-(Phenyl methyl thio)-3-pyridine carboxylic acid 
2-(phenylmethylthio)-3-pyridinecarboxylic acid 
2-(phenylmethylsulfanyl)pyridine-3-carboxylic acid 
2-[(phenylmethyl)thio]-3-pyridinecarboxylic acid 
811T902 
A802662 
C-14916 
SR-01000144401 
I02-0274 
J-510343 
SR-01000144401-1 
2-(Benzylthio)pyridine-3-carboxylic acid, AldrichCPR 
2-[benzylthio]nicotinic acid 
BRD-K92926509-001-01-4 
2-Thiobenzyl nicotinic acid 
2-Thiobenzylnicotinic Acid 
2-ethynyl-5-methoxypyridine 
2-phenylmethylthionicotinic acid 
AR-1C8579 
CID757779 
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]- 
21808-80-0 
3-Pyridinecarboxylicacid, 2-[(phenylmethyl)thio]- 
AJ-333/25006174 
2-Benzylsulfanyl-nicotinic acid 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

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