4-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}pyridine

• ChemBase ID: 12804
• Molecular Formular: C17H16N2
• Molecular Mass: 248.32234
• Monoisotopic Mass: 248.13134852
• SMILES: c1nccc(c1)C1Nc2c(C3C1CC=C3)cccc2
• Canonical SMILES: n1ccc(cc1)C1Nc2ccccc2C2C1CC=C2
• InChI: InChI=1S/C17H16N2/c1-2-7-16-14(4-1)13-5-3-6-15(13)17(19-16)12-8-10-18-11-9-12/h1-5,7-11,13,15,17,19H,6H2
• InChIKey: XMUOAVOTTRCNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}pyridine
• IUPAC Traditional name: 4-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}pyridine
• Synonyms: 4-Pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta-[c]quinoline

Database IDs

• MDL Number: MFCD02226008
• PubChem SID: 160976111
• PubChem CID: 647392

CALCULATED PROPERTIES

• Acid pKa: 18.774122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.658198
• LogD (pH = 7.4): 2.766346
• Log P: 2.767962
• Molar Refractivity: 79.2239 cm^3
• Polarizability: 29.551027 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false