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1394347-57-9 | Benzoic acid, 2-chloro-5-[[2-(methylthio)-4-pyrimidinyl]amino]-
CAS No: 1394347-57-9 Catalog No: AG001B0A MDL No:
Product Description
Catalog Number:
AG001B0A
Chemical Name:
Benzoic acid, 2-chloro-5-[[2-(methylthio)-4-pyrimidinyl]amino]-
CAS Number:
1394347-57-9
Molecular Formula:
C12H10ClN3O2S
Molecular Weight:
295.7447
IUPAC Name:
2-chloro-5-[(2-methylsulfanylpyrimidin-4-yl)amino]benzoic acid
InChI:
InChI=1S/C12H10ClN3O2S/c1-19-12-14-5-4-10(16-12)15-7-2-3-9(13)8(6-7)11(17)18/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChI Key:
CQOAXLXEZKJUJZ-UHFFFAOYSA-N
SMILES:
CSc1nccc(n1)Nc1ccc(c(c1)C(=O)O)Cl
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.018g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
295.741g/mol
Monoisotopic Mass:
295.018g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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