2-(2-chlorophenyl)-8-ethylquinoline-4-carboxylic acid

• ChemBase ID: 57063
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: c1cc(c2c(c1)c(cc(n2)c1ccccc1Cl)C(=O)O)CC
• Canonical SMILES: CCc1cccc2c1nc(cc2C(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C18H14ClNO2/c1-2-11-6-5-8-12-14(18(21)22)10-16(20-17(11)12)13-7-3-4-9-15(13)19/h3-10H,2H2,1H3,(H,21,22)
• InChIKey: JKMJWCSGNKOGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-8-ethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-chlorophenyl)-8-ethylquinoline-4-carboxylic acid
• Synonyms: 2-(2-Chlorophenyl)-8-ethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422060
• PubChem SID: 162061826
• PubChem CID: 3908239

CALCULATED PROPERTIES

• Acid pKa: 3.5771108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4649177
• LogD (pH = 7.4): 2.0322733
• Log P: 5.3835936
• Molar Refractivity: 86.4467 cm^3
• Polarizability: 35.735634 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false