6,7-dimethyl-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 270168
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: c1(c2c(nc(c1)c1ccccc1)cc(c(c2)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cc(C)c(c2)C)c1ccccc1
• InChI: InChI=1S/C18H15NO2/c1-11-8-14-15(18(20)21)10-16(13-6-4-3-5-7-13)19-17(14)9-12(11)2/h3-10H,1-2H3,(H,20,21)
• InChIKey: KQUUINXPEWKGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6,7-dimethyl-2-phenylquinoline-4-carboxylic acid
• Synonyms: 6,7-dimethyl-2-phenylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD17167224
• PubChem SID: 164326078
• PubChem CID: 18073528

CALCULATED PROPERTIES

• Acid pKa: 3.606799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9300063
• LogD (pH = 7.4): 1.4972985
• Log P: 4.70416
• Molar Refractivity: 82.0821 cm^3
• Polarizability: 33.847572 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 5.229

Product Information

• Purity: 95%