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

• ChemBase ID: 12678
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C17H13NO3/c1-21-16-9-5-3-7-12(16)15-10-13(17(19)20)11-6-2-4-8-14(11)18-15/h2-10H,1H3,(H,19,20)
• InChIKey: FESGWXLVLIYOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(2-Methoxy-phenyl)-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 181048-49-7
• MDL Number: MFCD01593777
• PubChem SID: 160975985
• PubChem CID: 753101

CALCULATED PROPERTIES

• Acid pKa: 3.5620103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7299668
• LogD (pH = 7.4): 0.3073122
• Log P: 3.6638877
• Molar Refractivity: 78.4629 cm^3
• Polarizability: 32.793697 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false