8-chloro-2-(3-propoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25554
• Molecular Formular: C19H16ClNO3
• Molecular Mass: 341.78824
• Monoisotopic Mass: 341.08187106
• SMILES: n1c2c(c(cc1c1cc(OCCC)ccc1)C(=O)O)cccc2Cl
• Canonical SMILES: CCCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H16ClNO3/c1-2-9-24-13-6-3-5-12(10-13)17-11-15(19(22)23)14-7-4-8-16(20)18(14)21-17/h3-8,10-11H,2,9H2,1H3,(H,22,23)
• InChIKey: NDJRRMYGDXCHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(3-propoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422120
• PubChem SID: 160988861
• PubChem CID: 25218903

CALCULATED PROPERTIES

• Acid pKa: 3.5621579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.215186
• LogD (pH = 7.4): 1.7913101
• Log P: 5.147263
• Molar Refractivity: 92.5403 cm^3
• Polarizability: 38.323215 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false