6,7-dimethoxyisoquinoline

• ChemBase ID: 75456
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1cc2cc(c(cc2cc1)OC)OC
• Canonical SMILES: COc1cc2cnccc2cc1OC
• InChI: InChI=1S/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3
• InChIKey: JAJVYESKUNMYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxyisoquinoline
• IUPAC Traditional name: 6,7-dimethoxyisoquinoline
• Synonyms: 6,7-Dimethoxyisoquinoline 96%; 6,7-DiMethoxyisoquinoline

Database IDs

• CAS Number: 15248-39-2
• MDL Number: MFCD00666134
• PubChem SID: 162040374
• PubChem CID: 177578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82363683
• LogD (pH = 7.4): 1.4050318
• Log P: 1.4297076
• Molar Refractivity: 53.2777 cm^3
• Polarizability: 21.985662 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%