7-chloro-8-methyl-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 25523
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccccc1
• InChI: InChI=1S/C17H12ClNO2/c1-10-14(18)8-7-12-13(17(20)21)9-15(19-16(10)12)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)
• InChIKey: ZVEMFXOLQBHHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methyl-2-phenylquinoline-4-carboxylic acid
• Synonyms: 7-Chloro-8-methyl-2-phenylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 500346-26-9
• MDL Number: MFCD03422093
• PubChem SID: 160988830
• PubChem CID: 237084

CALCULATED PROPERTIES

• Acid pKa: 3.5801213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0230799
• LogD (pH = 7.4): 1.5886604
• Log P: 4.939025
• Molar Refractivity: 81.8457 cm^3
• Polarizability: 33.880417 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