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

• ChemBase ID: 25526
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: n1c2c(c(cc1c1cc(ccc1)C)C(=O)O)cccc2Cl
• Canonical SMILES: Cc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H12ClNO2/c1-10-4-2-5-11(8-10)15-9-13(17(20)21)12-6-3-7-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)
• InChIKey: GPHOCYQTDFLPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588677-32-1
• MDL Number: MFCD03422095
• PubChem SID: 160988833
• PubChem CID: 3763130

CALCULATED PROPERTIES

• Acid pKa: 3.5623355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.007067
• LogD (pH = 7.4): 1.5831131
• Log P: 4.939025
• Molar Refractivity: 81.8457 cm^3
• Polarizability: 33.902546 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false