7-methoxy-4-(pyridin-3-yl)quinoline-2-thiol

• ChemBase ID: 251408
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: c12nc(cc(c1ccc(c2)OC)c1cnccc1)S
• Canonical SMILES: COc1ccc2c(c1)nc(cc2c1cccnc1)S
• InChI: InChI=1S/C15H12N2OS/c1-18-11-4-5-12-13(10-3-2-6-16-9-10)8-15(19)17-14(12)7-11/h2-9H,1H3,(H,17,19)
• InChIKey: QSAGBKVIOLUOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-(pyridin-3-yl)quinoline-2-thiol
• IUPAC Traditional name: 7-methoxy-4-(pyridin-3-yl)quinoline-2-thiol
• Synonyms: 7-methoxy-4-pyridin-3-ylquinoline-2-thiol

Database IDs

• MDL Number: MFCD08444093
• PubChem SID: 164307318
• PubChem CID: 9361755

CALCULATED PROPERTIES

• Acid pKa: 7.9301925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0375473
• LogD (pH = 7.4): 2.98221
• Log P: 3.090447
• Molar Refractivity: 77.7451 cm^3
• Polarizability: 32.6737 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%