2-[({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]benzoic acid

• ChemBase ID: 237929
• Molecular Formular: C17H14N2O3S
• Molecular Mass: 326.36966
• Monoisotopic Mass: 326.07251332
• SMILES: n12c(nc(cc1=O)CSc1c(C(=O)O)cccc1)cccc2C
• Canonical SMILES: OC(=O)c1ccccc1SCc1cc(=O)n2c(n1)cccc2C
• 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)
• InChIKey: QDFFYTHHKMBUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[({6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]benzoic acid
• Synonyms: 2-[({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD02937475
• PubChem SID: 164293839
• PubChem CID: 4575957

CALCULATED PROPERTIES

• Acid pKa: 3.4008703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3263876
• LogD (pH = 7.4): -0.98948514
• Log P: 2.4132392
• Molar Refractivity: 94.126 cm^3
• Polarizability: 33.881634 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%