4-amino-6,7-dimethoxyquinoline-3-carboxylic acid

• ChemBase ID: 120218
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(c(c2c(nc1)cc(c(c2)OC)OC)N)C(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)ncc(c2N)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-17-9-3-6-8(4-10(9)18-2)14-5-7(11(6)13)12(15)16/h3-5H,1-2H3,(H2,13,14)(H,15,16)
• InChIKey: VOWHZRWMDNRXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6,7-dimethoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-6,7-dimethoxyquinoline-3-carboxylic acid
• Synonyms: 4-amino-6,7-dimethoxyquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162214571
• PubChem CID: 53264204

CALCULATED PROPERTIES

• Acid pKa: 3.032715
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27529833
• LogD (pH = 7.4): -0.29445016
• Log P: -0.2765061
• Molar Refractivity: 64.8623 cm^3
• Polarizability: 25.453812 Å^3
• Polar Surface Area: 94.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds