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1394349-31-5 | Benzoic acid, 2-chloro-5-[[2-(methylthio)-4-pyrimidinyl]methyl]-
CAS No: 1394349-31-5 Catalog No: AG001B08 MDL No:
Product Description
Catalog Number:
AG001B08
Chemical Name:
Benzoic acid, 2-chloro-5-[[2-(methylthio)-4-pyrimidinyl]methyl]-
CAS Number:
1394349-31-5
Molecular Formula:
C13H11ClN2O2S
Molecular Weight:
294.7566
IUPAC Name:
2-chloro-5-[(2-methylsulfanylpyrimidin-4-yl)methyl]benzoic acid
InChI:
InChI=1S/C13H11ClN2O2S/c1-19-13-15-5-4-9(16-13)6-8-2-3-11(14)10(7-8)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChI Key:
MCYKDGGNCAFNKO-UHFFFAOYSA-N
SMILES:
CSc1nccc(n1)Cc1ccc(c(c1)C(=O)O)Cl
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.023g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.753g/mol
Monoisotopic Mass:
294.023g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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