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

• ChemBase ID: 13598
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: c1(ccc2c(c1)C1C(C(N2)c2ccco2)CCO1)Cl
• Canonical SMILES: Clc1ccc2c(c1)C1OCCC1C(N2)c1ccco1
• InChI: InChI=1S/C15H14ClNO2/c16-9-3-4-12-11(8-9)15-10(5-7-19-15)14(17-12)13-2-1-6-18-13/h1-4,6,8,10,14-15,17H,5,7H2
• InChIKey: YQMGMFNVMXLSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03856666
• PubChem SID: 160976905
• PubChem CID: 648369

CALCULATED PROPERTIES

• Acid pKa: 15.872838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7242713
• LogD (pH = 7.4): 2.724324
• Log P: 2.7243247
• Molar Refractivity: 74.5488 cm^3
• Polarizability: 28.228588 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