ethyl isoquinoline-7-carboxylate

• ChemBase ID: 292945
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: CCOC(=O)c1cc2c(ccnc2)cc1
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)cncc2
• InChI: InChI=1S/C12H11NO2/c1-2-15-12(14)10-4-3-9-5-6-13-8-11(9)7-10/h3-8H,2H2,1H3
• InChIKey: SLGGUHTWKIMKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl isoquinoline-7-carboxylate
• IUPAC Traditional name: ethyl isoquinoline-7-carboxylate
• Synonyms: Ethyl isoquinoline-7-carboxylate

Database IDs

• CAS Number: 407623-83-0
• PubChem SID: 180678476
• PubChem CID: 22632542

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.1046035
• Log P: 2.105335
• Molar Refractivity: 57.1252 cm^3
• Polarizability: 23.213959 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0515304

PROPERTIES

Product Information

• Purity: 95+%