9-phenyl-2H,3H-[1,4]dioxino[2,3-g]quinolin-7-ol

• ChemBase ID: 232305
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c12c(nc(cc1c1ccccc1)O)cc1c(c2)OCCO1
• Canonical SMILES: Oc1nc2cc3OCCOc3cc2c(c1)c1ccccc1
• InChI: InChI=1S/C17H13NO3/c19-17-9-12(11-4-2-1-3-5-11)13-8-15-16(10-14(13)18-17)21-7-6-20-15/h1-5,8-10H,6-7H2,(H,18,19)
• InChIKey: NQXLDZVBZLPYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610170
• PubChem SID: 164288215
• PubChem CID: 723252

CALCULATED PROPERTIES

• Acid pKa: 12.095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.581694
• LogD (pH = 7.4): 3.5821362
• Log P: 3.5821505
• Molar Refractivity: 78.3673 cm^3
• Polarizability: 32.84929 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.719

Product Information

• Purity: 95%