ethyl isoquinoline-8-carboxylate

• ChemBase ID: 292843
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: CCOC(=O)c1cccc2c1cncc2
• Canonical SMILES: CCOC(=O)c1cccc2c1cncc2
• InChI: InChI=1S/C12H11NO2/c1-2-15-12(14)10-5-3-4-9-6-7-13-8-11(9)10/h3-8H,2H2,1H3
• InChIKey: FYQLLTRIYXXISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl isoquinoline-8-carboxylate
• IUPAC Traditional name: ethyl isoquinoline-8-carboxylate
• Synonyms: Ethyl isoquinoline-8-carboxylate

Database IDs

• CAS Number: 1261871-20-8
• PubChem SID: 180678374
• PubChem CID: 70700964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0882425
• LogD (pH = 7.4): 2.1051147
• Log P: 2.105335
• Molar Refractivity: 57.1252 cm^3
• Polarizability: 23.218353 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%