4-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 285560
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(c2c(nc1)cccc2)OC)C(=O)O
• Canonical SMILES: COc1c(cnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-10-7-4-2-3-5-9(7)12-6-8(10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: OHBRTJHNLZMLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-methoxyquinoline-3-carboxylic acid
• Synonyms: 4-methoxyquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD14632644
• PubChem SID: 180671091
• PubChem CID: 22160542

CALCULATED PROPERTIES

• Acid pKa: 2.852333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26558346
• LogD (pH = 7.4): -1.0140156
• Log P: 0.38711935
• Molar Refractivity: 53.6987 cm^3
• Polarizability: 21.786222 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.137

Product Information

• Purity: 95%