4-(furan-2-yl)-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline

• ChemBase ID: 16813
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: C12C(c3c(NC1c1ccco1)cccc3)OCC2
• Canonical SMILES: c1coc(c1)C1Nc2ccccc2C2C1CCO2
• InChI: InChI=1S/C15H15NO2/c1-2-5-12-10(4-1)15-11(7-9-18-15)14(16-12)13-6-3-8-17-13/h1-6,8,11,14-16H,7,9H2
• InChIKey: ZQRYWYRQXPVNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• IUPAC Traditional name: 4-(furan-2-yl)-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• Synonyms: 4-Furan-2-yl-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]-quinoline

Database IDs

• MDL Number: MFCD06589803
• PubChem SID: 160980120
• PubChem CID: 3154540

CALCULATED PROPERTIES

• Acid pKa: 16.332619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1201673
• LogD (pH = 7.4): 2.1202786
• Log P: 2.12028
• Molar Refractivity: 69.744 cm^3
• Polarizability: 26.357964 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false