6-methyl-2-(3-methylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25344
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: c1(c2c(nc(c1)c1cc(ccc1)C)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C18H15NO2/c1-11-4-3-5-13(8-11)17-10-15(18(20)21)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3,(H,20,21)
• InChIKey: ZXGZEUFDNJSZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(3-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-(3-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Methyl-2-(3-methylphenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 438216-68-3
• MDL Number: MFCD03074274
• PubChem SID: 160988651
• PubChem CID: 3864859

CALCULATED PROPERTIES

• Acid pKa: 3.5870898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9281464
• LogD (pH = 7.4): 1.4965765
• Log P: 4.848402
• Molar Refractivity: 82.0821 cm^3
• Polarizability: 33.849064 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