8-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25382
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: n1c2c(c(cc1c1ccc(cc1)C)C(=O)O)cccc2C
• Canonical SMILES: Cc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H15NO2/c1-11-6-8-13(9-7-11)16-10-15(18(20)21)14-5-3-4-12(2)17(14)19-16/h3-10H,1-2H3,(H,20,21)
• InChIKey: QVVZBONLURDKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 18060-44-1
• MDL Number: MFCD03420025
• PubChem SID: 160988689
• PubChem CID: 624076

CALCULATED PROPERTIES

• Acid pKa: 3.5890207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9317214
• LogD (pH = 7.4): 1.4978181
• Log P: 4.848402
• Molar Refractivity: 82.0821 cm^3
• Polarizability: 33.8493 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