6,7-dimethoxyisoquinoline-3-carboxylic acid

• ChemBase ID: 799038
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(cc2c(cc1OC)cc(nc2)C(=O)O)OC
• Canonical SMILES: COc1cc2cnc(cc2cc1OC)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h3-6H,1-2H3,(H,14,15)
• InChIKey: MIPKQHRPGRGBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxyisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 6,7-dimethoxyisoquinoline-3-carboxylic acid
• Synonyms: 6,7-dimethoxyisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.2141346
• LogD (pH = 7.4): -1.0677845
• Log P: -0.17598157
• Molar Refractivity: 60.1619 cm^3
• Polarizability: 24.308739 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.1672683
• H Acceptors: 5
• H Donor: 1

PROPERTIES

Product Information

• Purity: 98%