6-methyl-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 24671
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: c1(c2c(nc(c1)c1ccccc1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H13NO2/c1-11-7-8-15-13(9-11)14(17(19)20)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)
• InChIKey: QTHANKFZSPYAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-phenylquinoline-4-carboxylic acid
• Synonyms: 6-Methyl-2-phenylquinoline-4-carboxylic acid; 6-Methyl-2-phenyl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 60538-98-9
• MDL Number: MFCD00487545
• PubChem SID: 160987978
• PubChem CID: 698707

CALCULATED PROPERTIES

• Acid pKa: 3.5870981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4147367
• LogD (pH = 7.4): 0.9831593
• Log P: 4.3349805
• Molar Refractivity: 77.0409 cm^3
• Polarizability: 32.084267 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.78

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%