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

• ChemBase ID: 25380
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: n1c(cc(c2c1c(ccc2)C)C(=O)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H15NO2/c1-11-6-3-4-8-13(11)16-10-15(18(20)21)14-9-5-7-12(2)17(14)19-16/h3-10H,1-2H3,(H,20,21)
• InChIKey: GQVLSWWZJDTVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 587850-80-4
• MDL Number: MFCD03420024
• PubChem SID: 160988687
• PubChem CID: 3547410

CALCULATED PROPERTIES

• Acid pKa: 3.5834641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9316125
• LogD (pH = 7.4): 1.4977582
• Log P: 4.848402
• Molar Refractivity: 82.0821 cm^3
• Polarizability: 33.8503 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