5,7-dimethoxy-4-phenylquinoline-2-thiol

• ChemBase ID: 250546
• Molecular Formular: C17H15NO2S
• Molecular Mass: 297.3715
• Monoisotopic Mass: 297.08234973
• SMILES: c12c(cc(nc1cc(cc2OC)OC)S)c1ccccc1
• Canonical SMILES: COc1cc(OC)cc2c1c(cc(n2)S)c1ccccc1
• InChI: InChI=1S/C17H15NO2S/c1-19-12-8-14-17(15(9-12)20-2)13(10-16(21)18-14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,21)
• InChIKey: CZEAOFPWKBUBPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-4-phenylquinoline-2-thiol
• IUPAC Traditional name: 5,7-dimethoxy-4-phenylquinoline-2-thiol
• Synonyms: 5,7-dimethoxy-4-phenylquinoline-2-thiol

Database IDs

• MDL Number: MFCD07352233
• PubChem SID: 164306456
• PubChem CID: 7131221

CALCULATED PROPERTIES

• Acid pKa: 8.031176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.149213
• LogD (pH = 7.4): 4.0629954
• Log P: 4.150448
• Molar Refractivity: 86.3652 cm^3
• Polarizability: 36.08414 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 5.346

Product Information

• Purity: 95%