1-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinoline

• ChemBase ID: 43017
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c12c(nccc2cc(c(c1)OC)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2c(nccc2cc1OC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17NO4/c1-21-17-9-13-5-6-20-15(14(13)10-18(17)22-2)7-12-3-4-16-19(8-12)24-11-23-16/h3-6,8-10H,7,11H2,1-2H3
• InChIKey: FLQMVWIFVMVFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinoline
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinoline
• Synonyms: 1-(1,3-Benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinoline

Database IDs

• MDL Number: MFCD08056694
• PubChem SID: 162047780
• PubChem CID: 423695

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.429021
• LogD (pH = 7.4): 3.0013704
• Log P: 3.018651
• Molar Refractivity: 88.358 cm^3
• Polarizability: 35.78761 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%