ethyl isoquinoline-3-carboxylate

• ChemBase ID: 67062
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1nc(cc2ccccc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C12H11NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-8H,2H2,1H3
• InChIKey: IFSCYCNNAIADLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl isoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl isoquinoline-3-carboxylate
• Synonyms: 3-(Ethoxycarbonyl)isoquinoline; Ethyl isoquinolin-3-carboxylate 97%; Ethyl 3-isoquinolinecarboxylate; ethyl isoquinoline-3-carboxylate

Database IDs

• CAS Number: 50458-79-2
• MDL Number: MFCD10566077
• PubChem SID: 162032798
• PubChem CID: 11435602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.290932
• LogD (pH = 7.4): 2.2911823
• Log P: 2.2911854
• Molar Refractivity: 56.7532 cm^3
• Polarizability: 23.223686 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%