9-phenyl-2H,3H-[1,4]dioxino[2,3-g]quinoline-7-thiol

• ChemBase ID: 250535
• Molecular Formular: C17H13NO2S
• Molecular Mass: 295.35562
• Monoisotopic Mass: 295.06669966
• SMILES: c12c(nc(cc1c1ccccc1)S)cc1c(c2)OCCO1
• Canonical SMILES: Sc1nc2cc3OCCOc3cc2c(c1)c1ccccc1
• InChI: InChI=1S/C17H13NO2S/c21-17-9-12(11-4-2-1-3-5-11)13-8-15-16(10-14(13)18-17)20-7-6-19-15/h1-5,8-10H,6-7H2,(H,18,21)
• InChIKey: MKGMUPKDUUQJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-phenyl-2H,3H-[1,4]dioxino[2,3-g]quinoline-7-thiol
• IUPAC Traditional name: 9-phenyl-2H,3H-[1,4]dioxino[2,3-g]quinoline-7-thiol
• Synonyms: 9-phenyl-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-7-thiol

Database IDs

• MDL Number: MFCD07366430
• PubChem SID: 164306445
• PubChem CID: 7064042

CALCULATED PROPERTIES

• Acid pKa: 7.9673853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.977497
• LogD (pH = 7.4): 3.8792381
• Log P: 3.978923
• Molar Refractivity: 84.3962 cm^3
• Polarizability: 35.333427 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.262

Product Information

• Purity: 95%