4-(furan-2-yl)-8-methoxy-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline

• ChemBase ID: 16838
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: C12C(c3c(NC1c1ccco1)ccc(c3)OC)OCC2
• Canonical SMILES: COc1ccc2c(c1)C1OCCC1C(N2)c1ccco1
• InChI: InChI=1S/C16H17NO3/c1-18-10-4-5-13-12(9-10)16-11(6-8-20-16)15(17-13)14-3-2-7-19-14/h2-5,7,9,11,15-17H,6,8H2,1H3
• InChIKey: ZAYPLRCYKMEKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-8-methoxy-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• IUPAC Traditional name: 4-(furan-2-yl)-8-methoxy-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• Synonyms: 4-Furan-2-yl-8-methoxy-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline

Database IDs

• MDL Number: MFCD03662153
• PubChem SID: 160980145
• PubChem CID: 2942910

CALCULATED PROPERTIES

• Acid pKa: 17.64009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9613553
• LogD (pH = 7.4): 1.962593
• Log P: 1.9626088
• Molar Refractivity: 76.2072 cm^3
• Polarizability: 28.880733 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds