1-methoxyisoquinoline-4-carbaldehyde

• ChemBase ID: 293314
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: O=Cc1cnc(OC)c2c1cccc2
• Canonical SMILES: O=Cc1cnc(c2c1cccc2)OC
• InChI: InChI=1S/C11H9NO2/c1-14-11-10-5-3-2-4-9(10)8(7-13)6-12-11/h2-7H,1H3
• InChIKey: BHEHOJBPPYHICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxyisoquinoline-4-carbaldehyde
• IUPAC Traditional name: 1-methoxyisoquinoline-4-carbaldehyde
• Synonyms: 1-Methoxy-4-isoquinolinecarboxaldehyde

Database IDs

• CAS Number: 1005772-69-9
• PubChem SID: 180678845
• PubChem CID: 24766657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8940923
• LogD (pH = 7.4): 1.8943356
• Log P: 1.8943387
• Molar Refractivity: 53.712 cm^3
• Polarizability: 21.369946 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%