6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25420
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: n1c2c(c(cc1c1c(C)cccc1)C(=O)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H17NO2/c1-11-8-13(3)18-15(9-11)16(19(21)22)10-17(20-18)14-7-5-4-6-12(14)2/h4-10H,1-3H3,(H,21,22)
• InChIKey: ISRKMRYQBAUEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 6,8-Dimethyl-2-(2-methylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420061
• PubChem SID: 160988727
• PubChem CID: 3607183

CALCULATED PROPERTIES

• Acid pKa: 3.5978649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.457438
• LogD (pH = 7.4): 2.0155706
• Log P: 5.361823
• Molar Refractivity: 87.1233 cm^3
• Polarizability: 35.61351 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false