8-chloro-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25546
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: n1c2c(c(cc1c1ccc(cc1)OCC)C(=O)O)cccc2Cl
• Canonical SMILES: CCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H14ClNO3/c1-2-23-12-8-6-11(7-9-12)16-10-14(18(21)22)13-4-3-5-15(19)17(13)20-16/h3-10H,2H2,1H3,(H,21,22)
• InChIKey: BCXSKZHAGHBZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422112
• PubChem SID: 160988853
• PubChem CID: 4527743

CALCULATED PROPERTIES

• Acid pKa: 3.5624921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6928575
• LogD (pH = 7.4): 1.2688544
• Log P: 4.6247406
• Molar Refractivity: 88.0163 cm^3
• Polarizability: 36.47521 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false