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

• ChemBase ID: 12807
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1nccc(c1)C1Nc2c(C3C1CC=C3)cc(cc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)C1C=CCC1C(N2)c1ccncc1
• InChI: InChI=1S/C18H16N2O2/c21-18(22)12-4-5-16-15(10-12)13-2-1-3-14(13)17(20-16)11-6-8-19-9-7-11/h1-2,4-10,13-14,17,20H,3H2,(H,21,22)
• InChIKey: KRECIDINTYZSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 485320-01-2
• MDL Number: MFCD02226016
• PubChem SID: 160976114
• PubChem CID: 3136296

CALCULATED PROPERTIES

• Acid pKa: 4.5165615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4897985
• LogD (pH = 7.4): -0.18631619
• Log P: 1.7211881
• Molar Refractivity: 86.4801 cm^3
• Polarizability: 31.827255 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