8-methoxyisoquinoline-5-carbaldehyde

• ChemBase ID: 799096
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1c(c2c(c(c1)C=O)ccnc2)OC
• Canonical SMILES: COc1ccc(c2c1cncc2)C=O
• InChI: InChI=1S/C11H9NO2/c1-14-11-3-2-8(7-13)9-4-5-12-6-10(9)11/h2-7H,1H3
• InChIKey: WAKSSXGIVIWESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxyisoquinoline-5-carbaldehyde
• IUPAC Traditional name: 8-methoxyisoquinoline-5-carbaldehyde
• Synonyms: 8-methoxyisoquinoline-5-carbaldehyde

Database IDs

• CAS Number: 679434-44-7; 269402-41-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2122397
• LogD (pH = 7.4): 1.2986286
• Log P: 1.2998812
• Molar Refractivity: 53.3985 cm^3
• Polarizability: 21.363956 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%