1,2-dihydroisoquinoline-4-carbaldehyde

• ChemBase ID: 799087
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1cc2c(cc1)C(=CNC2)C=O
• Canonical SMILES: O=CC1=CNCc2c1cccc2
• InChI: InChI=1S/C10H9NO/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-4,6-7,11H,5H2
• InChIKey: IDFZBYUJEPDVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroisoquinoline-4-carbaldehyde
• IUPAC Traditional name: 1,2-dihydroisoquinoline-4-carbaldehyde
• Synonyms: 1,2-dihydroisoquinoline-4-carbaldehyde

Database IDs

• CAS Number: 22960-16-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99863315
• LogD (pH = 7.4): 0.99863315
• Log P: 0.99863315
• Molar Refractivity: 47.7825 cm^3
• Polarizability: 17.997284 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%