7-methoxy-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 17118
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(cc(cc2)OC)nc(c(c1)C(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)C(=O)O)C
• InChI: InChI=1S/C12H11NO3/c1-7-10(12(14)15)5-8-3-4-9(16-2)6-11(8)13-7/h3-6H,1-2H3,(H,14,15)
• InChIKey: XBQMSEMHUXMTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-methoxy-2-methylquinoline-3-carboxylic acid
• Synonyms: 7-Methoxy-2-methyl-quinoline-3-carboxylic acid; 7-methoxy-2-methylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 470702-34-2
• MDL Number: MFCD03085776
• PubChem SID: 160980425
• PubChem CID: 818248

CALCULATED PROPERTIES

• Acid pKa: 2.0967395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20743208
• LogD (pH = 7.4): -1.4950117
• Log P: 0.07563155
• Molar Refractivity: 58.2902 cm^3
• Polarizability: 23.545984 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.633

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%