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Home > Pyridines > 440347-35-3
440347-35-3 | 2-[({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]benzoic acid
CAS No: 440347-35-3 Catalog No: AG019ZQA MDL No:MFCD02937475
Product Description
Catalog Number:
AG019ZQA
Chemical Name:
2-[({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]benzoic acid
CAS Number:
440347-35-3
Molecular Formula:
C17H14N2O3S
Molecular Weight:
326.3697
MDL Number:
MFCD02937475
IUPAC Name:
2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C17H14N2O3S/c1-11-5-4-8-15-18-12(9-16(20)19(11)15)10-23-14-7-3-2-6-13(14)17(21)22/h2-9H,10H2,1H3,(H,21,22)
InChI Key:
QDFFYTHHKMBUOX-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1SCc1cc(=O)n2c(n1)cccc2C
Properties
Complexity:
648
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.073g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
326.37g/mol
Monoisotopic Mass:
326.073g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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