4-phenyl-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline

• ChemBase ID: 16820
• Molecular Formular: C17H17NO
• Molecular Mass: 251.32298
• Monoisotopic Mass: 251.13101417
• SMILES: C1(C2C(c3c(N1)cccc3)OCC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1Nc2ccccc2C2C1CCO2
• InChI: InChI=1S/C17H17NO/c1-2-6-12(7-3-1)16-14-10-11-19-17(14)13-8-4-5-9-15(13)18-16/h1-9,14,16-18H,10-11H2
• InChIKey: LZVNOMSZAGXFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• IUPAC Traditional name: 4-phenyl-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• Synonyms: 4-Phenyl-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]-quinoline

Database IDs

• MDL Number: MFCD03662167
• PubChem SID: 160980127
• PubChem CID: 2942312

CALCULATED PROPERTIES

• Acid pKa: 18.0532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0593572
• LogD (pH = 7.4): 3.060025
• Log P: 3.0600333
• Molar Refractivity: 77.3531 cm^3
• Polarizability: 29.523489 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds