6-methoxy-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 30304
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)C)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-7-10(12(14)15)6-8-5-9(16-2)3-4-11(8)13-7/h3-6H,1-2H3,(H,14,15)
• InChIKey: HQTMGNSGKYFHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-methoxy-2-methylquinoline-3-carboxylic acid
• Synonyms: 6-Methoxy-2-methyl-quinoline-3-carboxylic acid; 6-methoxy-2-methylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 88752-76-5
• MDL Number: MFCD00841563
• PubChem SID: 160993611
• PubChem CID: 4658498

CALCULATED PROPERTIES

• Acid pKa: 2.0611465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20338206
• LogD (pH = 7.4): -1.5372304
• Log P: 0.20456034
• Molar Refractivity: 58.2902 cm^3
• Polarizability: 23.546352 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Partition Coefficient: 2.072
• Hydrophobicity(logP): 2.633

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%