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

• ChemBase ID: 25381
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: n1c2c(c(cc1c1cc(ccc1)C)C(=O)O)cccc2C
• Canonical SMILES: Cc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H15NO2/c1-11-5-3-7-13(9-11)16-10-15(18(20)21)14-8-4-6-12(2)17(14)19-16/h3-10H,1-2H3,(H,20,21)
• InChIKey: STEZHJHHVQYNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(3-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-(3-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Methyl-2-(3-methylphenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 438225-30-0
• MDL Number: MFCD03074915
• PubChem SID: 160988688
• PubChem CID: 842870

CALCULATED PROPERTIES

• Acid pKa: 3.5874543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9316754
• LogD (pH = 7.4): 1.4977959
• Log P: 4.848402
• Molar Refractivity: 82.0821 cm^3
• Polarizability: 33.850414 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