3,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25508
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: n1c(c(c(c2c1c(ccc2)C)C(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2c(C)cccc2c(c1C)C(=O)O
• InChI: InChI=1S/C19H17NO2/c1-11-7-9-14(10-8-11)18-13(3)16(19(21)22)15-6-4-5-12(2)17(15)20-18/h4-10H,1-3H3,(H,21,22)
• InChIKey: UVCGUUPBIALSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 3,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 3,8-Dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420143
• PubChem SID: 160988815
• PubChem CID: 4712146

CALCULATED PROPERTIES

• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 3.434295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.266609
• LogD (pH = 7.4): 1.9569858
• Log P: 5.1689644
• Molar Refractivity: 87.1233 cm^3
• Polarizability: 35.613056 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false