4-{8-methoxy-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinolin-4-yl}pyridine

• ChemBase ID: 16815
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: C12C(c3c(NC1c1ccncc1)ccc(c3)OC)OCC2
• Canonical SMILES: COc1ccc2c(c1)C1OCCC1C(N2)c1ccncc1
• InChI: InChI=1S/C17H18N2O2/c1-20-12-2-3-15-14(10-12)17-13(6-9-21-17)16(19-15)11-4-7-18-8-5-11/h2-5,7-8,10,13,16-17,19H,6,9H2,1H3
• InChIKey: TXWDXPQBNGQAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-methoxy-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinolin-4-yl}pyridine
• IUPAC Traditional name: 4-{8-methoxy-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinolin-4-yl}pyridine
• Synonyms: 8-Methoxy-4-pyridin-4-yl-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline

Database IDs

• MDL Number: MFCD07186347
• PubChem SID: 160980122
• PubChem CID: 3154544

CALCULATED PROPERTIES

• Acid pKa: 19.442932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5695934
• LogD (pH = 7.4): 1.683002
• Log P: 1.6846898
• Molar Refractivity: 81.6594 cm^3
• Polarizability: 31.110846 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false