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

• ChemBase ID: 24669
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C17H13NO2/c1-11-6-8-12(9-7-11)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)
• InChIKey: CKOMAFAOCHXEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(4-Methylphenyl)quinoline-4-carboxylic acid; 2-p-Tolyl-quinoline-4-carboxylic acid; 2-P-TOLYL CINCHONINIC ACID

Database IDs

• CAS Number: 20389-05-3
• MDL Number: MFCD00047598
• PubChem SID: 160987976
• PubChem CID: 621867

CALCULATED PROPERTIES

• Acid pKa: 3.5734093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4023564
• LogD (pH = 7.4): 0.97888505
• Log P: 4.3349805
• Molar Refractivity: 77.0409 cm^3
• Polarizability: 32.08487 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Partition Coefficient: 4.039
• Hydrophobicity(logP): 4.78

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 05205640

MP Biomedicals Rare Chemical collection