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

• ChemBase ID: 11254
• Molecular Formular: C19H16ClNO2
• Molecular Mass: 325.78884
• Monoisotopic Mass: 325.08695644
• SMILES: N1C(C2C(c3c1ccc(c3)C(=O)O)C=CC2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1Nc2ccc(cc2C2C1CC=C2)C(=O)O
• InChI: InChI=1S/C19H16ClNO2/c20-13-4-1-3-11(9-13)18-15-6-2-5-14(15)16-10-12(19(22)23)7-8-17(16)21-18/h1-5,7-10,14-15,18,21H,6H2,(H,22,23)
• InChIKey: JGVZQZYRGOFCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02226250
• PubChem SID: 160974561
• PubChem CID: 3136735

CALCULATED PROPERTIES

• Acid pKa: 4.6837234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3679795
• LogD (pH = 7.4): 1.5904067
• Log P: 4.247262
• Molar Refractivity: 93.4418 cm^3
• Polarizability: 34.590233 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false