4-(pyridin-3-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid

• ChemBase ID: 11238
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: N1C(C2C(c3c1ccc(c3)C(=O)O)C=CC2)c1cnccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C1C=CCC1C(N2)c1cccnc1
• InChI: InChI=1S/C18H16N2O2/c21-18(22)11-6-7-16-15(9-11)13-4-1-5-14(13)17(20-16)12-3-2-8-19-10-12/h1-4,6-10,13-14,17,20H,5H2,(H,21,22)
• InChIKey: MJQOADCEHBWLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• IUPAC Traditional name: 4-(pyridin-3-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• Synonyms: 4-Pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD02226015
• PubChem SID: 160974545
• PubChem CID: 2981144

CALCULATED PROPERTIES

• Acid pKa: 4.431287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5096437
• LogD (pH = 7.4): -0.2038999
• Log P: 1.7856708
• Molar Refractivity: 86.4801 cm^3
• Polarizability: 31.827532 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false