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

• ChemBase ID: 25289
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C17H13NO2/c1-11-6-2-3-7-12(11)16-10-14(17(19)20)13-8-4-5-9-15(13)18-16/h2-10H,1H3,(H,19,20)
• InChIKey: YLQGICXPTGQXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(2-Methylphenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 174636-85-2
• MDL Number: MFCD01114911
• PubChem SID: 160988596
• PubChem CID: 612849

CALCULATED PROPERTIES

• Acid pKa: 3.5673928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.402247
• LogD (pH = 7.4): 0.9788254
• Log P: 4.3349805
• Molar Refractivity: 77.0409 cm^3
• Polarizability: 32.08587 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