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16490-13-4 | 4-Pyrimidinecarboxylic acid, 2-amino-6-[[(2-chlorophenyl)methyl]thio]-
CAS No: 16490-13-4 Catalog No: AG001V4M MDL No:
Product Description
Catalog Number:
AG001V4M
Chemical Name:
4-Pyrimidinecarboxylic acid, 2-amino-6-[[(2-chlorophenyl)methyl]thio]-
CAS Number:
16490-13-4
Molecular Formula:
C12H10ClN3O2S
Molecular Weight:
295.7447
IUPAC Name:
2-amino-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
InChI:
InChI=1S/C12H10ClN3O2S/c13-8-4-2-1-3-7(8)6-19-10-5-9(11(17)18)15-12(14)16-10/h1-5H,6H2,(H,17,18)(H2,14,15,16)
InChI Key:
CKEXOMJXKGGKGZ-UHFFFAOYSA-N
SMILES:
Nc1nc(SCc2ccccc2Cl)cc(n1)C(=O)O
NSC Number:
49713
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:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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