2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 228833
• Molecular Formular: C21H15NO3
• Molecular Mass: 329.3487
• Monoisotopic Mass: 329.10519335
• SMILES: c1(cc(nc2c1cccc2)c1cc2c(cc(cc2)OC)cc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C21H15NO3/c1-25-16-9-8-13-10-15(7-6-14(13)11-16)20-12-18(21(23)24)17-4-2-3-5-19(17)22-20/h2-12H,1H3,(H,23,24)
• InChIKey: GOGMULHCVISZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(6-Methoxy-naphthalen-2-yl)-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD02708414
• PubChem SID: 164284743
• PubChem CID: 5003862

CALCULATED PROPERTIES

• Acid pKa: 3.570966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7206738
• LogD (pH = 7.4): 1.2972374
• Log P: 4.6533647
• Molar Refractivity: 94.9131 cm^3
• Polarizability: 40.3893 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 5.374

Product Information

• Purity: 95%