ethyl 1-methylisoquinoline-3-carboxylate

• ChemBase ID: 799039
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1cc2c(cc1)cc(nc2C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2ccccc2c(n1)C
• InChI: InChI=1S/C13H13NO2/c1-3-16-13(15)12-8-10-6-4-5-7-11(10)9(2)14-12/h4-8H,3H2,1-2H3
• InChIKey: UDYKGFCUKZTVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methylisoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1-methylisoquinoline-3-carboxylate
• Synonyms: ethyl 1-methylisoquinoline-3-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4209192
• LogD (pH = 7.4): 2.422535
• Log P: 2.4225554
• Molar Refractivity: 61.3447 cm^3
• Polarizability: 24.989147 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%