2-methoxyquinoline-4-carboxylic acid

• ChemBase ID: 16534
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c12c(cc(nc1cccc2)OC)C(=O)O
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-10-6-8(11(13)14)7-4-2-3-5-9(7)12-10/h2-6H,1H3,(H,13,14)
• InChIKey: ZMHKFJMROFPASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-methoxyquinoline-4-carboxylic acid
• Synonyms: 2-methoxyquinoline-4-carboxylic acid; 2-Methoxy-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 10222-62-5
• MDL Number: MFCD01550057
• PubChem SID: 160979841
• PubChem CID: 1130354

CALCULATED PROPERTIES

• Acid pKa: 3.5380418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26975498
• LogD (pH = 7.4): -1.1385461
• Log P: 2.2252696
• Molar Refractivity: 54.0122 cm^3
• Polarizability: 21.789684 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds