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

• ChemBase ID: 14718
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: C12C(c3c(NC1c1ccncc1)ccc(c3)C)OCC2
• Canonical SMILES: Cc1ccc2c(c1)C1OCCC1C(N2)c1ccncc1
• InChI: InChI=1S/C17H18N2O/c1-11-2-3-15-14(10-11)17-13(6-9-20-17)16(19-15)12-4-7-18-8-5-12/h2-5,7-8,10,13,16-17,19H,6,9H2,1H3
• InChIKey: YZFLWQYXBOQANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05240247
• PubChem SID: 160978025
• PubChem CID: 3154543

CALCULATED PROPERTIES

• Acid pKa: 18.752697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2459223
• LogD (pH = 7.4): 2.354165
• Log P: 2.3557823
• Molar Refractivity: 80.2374 cm^3
• Polarizability: 30.366722 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false