ethyl 1,4-dihydroxyisoquinoline-3-carboxylate

• ChemBase ID: 182887
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(nc(c2c(c1O)cccc2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(O)c2c(c1O)cccc2
• InChI: InChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)11(15)13-9/h3-6,14H,2H2,1H3,(H,13,15)
• InChIKey: BOBTXTQSXBWIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,4-dihydroxyisoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1,4-dihydroxyisoquinoline-3-carboxylate

Database IDs

• PubChem SID: 164238797
• PubChem CID: 231919

CALCULATED PROPERTIES

• Acid pKa: 9.646888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.92848
• LogD (pH = 7.4): 2.9261127
• Log P: 2.9285123
• Molar Refractivity: 61.0285 cm^3
• Polarizability: 24.429062 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds