6-methoxy-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 279098
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c2c(nc(c1)C)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-7-5-10(12(14)15)9-6-8(16-2)3-4-11(9)13-7/h3-6H,1-2H3,(H,14,15)
• InChIKey: WCSVELHYERJCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methoxy-2-methylquinoline-4-carboxylic acid
• Synonyms: 6-methoxy-2-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00817812
• PubChem SID: 164335008
• PubChem CID: 652347

CALCULATED PROPERTIES

• Acid pKa: 3.7699742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14718503
• LogD (pH = 7.4): -1.5849407
• Log P: 1.4221572
• Molar Refractivity: 58.2902 cm^3
• Polarizability: 23.548824 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.933

Product Information

• Purity: 95%