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

• ChemBase ID: 24663
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C17H13NO3/c1-21-12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)
• InChIKey: ZCNPYYVKVXSLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(4-Methoxy-phenyl)-quinoline-4-carboxylic acid; 4-Carboxy-2-(4-methoxyphenyl)quinoline; 4-(4-Carboxyquinolin-2-yl)anisole; 2-(4-Methoxyphenyl)quinoline-4-carboxylic acid; 2-(4-Methoxyphenyl)-4-quinolinecarboxylic acid

Database IDs

• CAS Number: 4364-02-7
• MDL Number: MFCD00160581
• PubChem SID: 160987970
• PubChem CID: 676325

CALCULATED PROPERTIES

• Acid pKa: 3.5745215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.731286
• LogD (pH = 7.4): 0.30780417
• Log P: 3.6638877
• Molar Refractivity: 78.4629 cm^3
• Polarizability: 32.786568 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C; 210°C
• Partition Coefficient: 33.426
• Hydrophobicity(logP): 4.299

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%; 95+%