3-phenyl-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 253119
• Molecular Formular: C13H9N3OS
• Molecular Mass: 255.29506
• Monoisotopic Mass: 255.04663292
• SMILES: n1(c(nc2c(c1=O)cccn2)S)c1ccccc1
• Canonical SMILES: Sc1nc2ncccc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C13H9N3OS/c17-12-10-7-4-8-14-11(10)15-13(18)16(12)9-5-2-1-3-6-9/h1-8H,(H,14,15,18)
• InChIKey: ZWIFJDMIIROEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-phenyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-one
• Synonyms: 2-mercapto-3-phenylpyrido[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 14133-23-4
• MDL Number: MFCD08691364
• PubChem SID: 164309029
• PubChem CID: 13194096

CALCULATED PROPERTIES

• Acid pKa: 5.834163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8676913
• LogD (pH = 7.4): 2.0033011
• Log P: 3.0187716
• Molar Refractivity: 73.4891 cm^3
• Polarizability: 26.951063 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%