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1198306-44-3 | 5-Pyrimidinecarboxylic acid, 2-chloro-4-(methylthio)-
CAS No: 1198306-44-3 Catalog No: AG000PQB MDL No:
Product Description
Catalog Number:
AG000PQB
Chemical Name:
5-Pyrimidinecarboxylic acid, 2-chloro-4-(methylthio)-
CAS Number:
1198306-44-3
Molecular Formula:
C6H5ClN2O2S
Molecular Weight:
204.6341
IUPAC Name:
2-chloro-4-methylsulfanylpyrimidine-5-carboxylic acid
InChI:
InChI=1S/C6H5ClN2O2S/c1-12-4-3(5(10)11)2-8-6(7)9-4/h2H,1H3,(H,10,11)
InChI Key:
SISWCDGSFQYXKC-UHFFFAOYSA-N
SMILES:
CSc1nc(Cl)ncc1C(=O)O
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.976g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.628g/mol
Monoisotopic Mass:
203.976g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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