4-(pyridin-2-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid

• ChemBase ID: 12806
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1ccnc(c1)C1Nc2c(C3C1CC=C3)cc(cc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)C1C=CCC1C(N2)c1ccccn1
• InChI: InChI=1S/C18H16N2O2/c21-18(22)11-7-8-15-14(10-11)12-4-3-5-13(12)17(20-15)16-6-1-2-9-19-16/h1-4,6-10,12-13,17,20H,5H2,(H,21,22)
• InChIKey: QTKRLZDSHXZXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• IUPAC Traditional name: 4-(pyridin-2-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• Synonyms: 4-Pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta-[c]quinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD02226014
• PubChem SID: 160976113
• PubChem CID: 2984397

CALCULATED PROPERTIES

• Acid pKa: 4.723043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7726744
• LogD (pH = 7.4): 0.0012333923
• Log P: 2.4101238
• Molar Refractivity: 86.033 cm^3
• Polarizability: 31.828398 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