2-(3-methoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 24645
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(cc(nc2c1cccc2)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C17H13NO3/c1-21-12-6-4-5-11(9-12)16-10-14(17(19)20)13-7-2-3-8-15(13)18-16/h2-10H,1H3,(H,19,20)
• InChIKey: YBOFRTWITLNSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(3-Methoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00578118
• PubChem SID: 160987952
• PubChem CID: 673666

CALCULATED PROPERTIES

• Acid pKa: 3.5696888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7311041
• LogD (pH = 7.4): 0.30772445
• Log P: 3.6638877
• Molar Refractivity: 78.4629 cm^3
• Polarizability: 32.789917 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.734

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%