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

• ChemBase ID: 14259
• Molecular Formular: C17H16N2
• Molecular Mass: 248.32234
• Monoisotopic Mass: 248.13134852
• SMILES: C1(C2C(c3c(N1)cccc3)C=CC2)c1cccnc1
• Canonical SMILES: c1ccc(cn1)C1Nc2ccccc2C2C1CC=C2
• InChI: InChI=1S/C17H16N2/c1-2-9-16-14(6-1)13-7-3-8-15(13)17(19-16)12-5-4-10-18-11-12/h1-7,9-11,13,15,17,19H,8H2
• InChIKey: XHRJZONPWDDNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02732347
• PubChem SID: 160977566
• PubChem CID: 3136293

CALCULATED PROPERTIES

• Acid pKa: 18.658722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.697963
• LogD (pH = 7.4): 2.7669895
• Log P: 2.767962
• Molar Refractivity: 79.2239 cm^3
• Polarizability: 29.551315 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