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112811-90-2 | 2-(Benzylthio)nicotinic acid
CAS No: 112811-90-2 Catalog No: AG003HY3 MDL No:MFCD00661380
Product Description
Catalog Number:
AG003HY3
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
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
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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