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87847-39-0 | 5-Pyrimidinecarboxylic acid, 2,4-dichloro-6-(phenylthio)-, butyl ester
CAS No: 87847-39-0 Catalog No: AG004EL2 MDL No:
Product Description
Catalog Number:
AG004EL2
Chemical Name:
5-Pyrimidinecarboxylic acid, 2,4-dichloro-6-(phenylthio)-, butyl ester
CAS Number:
87847-39-0
Molecular Formula:
C15H14Cl2N2O2S
Molecular Weight:
357.2549
IUPAC Name:
butyl 2,4-dichloro-6-phenylsulfanylpyrimidine-5-carboxylate
InChI:
InChI=1S/C15H14Cl2N2O2S/c1-2-3-9-21-14(20)11-12(16)18-15(17)19-13(11)22-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI Key:
PLNWKYFAJFVFAO-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1c(Cl)nc(nc1Sc1ccccc1)Cl
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.015g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
357.249g/mol
Monoisotopic Mass:
356.015g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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