1-oxo-1,2-dihydroisoquinoline-4-carbaldehyde

• ChemBase ID: 287971
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: O=Cc1c[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=Cc1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C10H7NO2/c12-6-7-5-11-10(13)9-4-2-1-3-8(7)9/h1-6H,(H,11,13)
• InChIKey: NQYUPIHTJCUWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,2-dihydroisoquinoline-4-carbaldehyde
• IUPAC Traditional name: 1-oxo-2H-isoquinoline-4-carbaldehyde
• Synonyms: 1-Oxo-1,2-dihydroisoquinoline-4-carbaldehyde

Database IDs

• CAS Number: 63125-40-6
• MDL Number: MFCD12755784
• PubChem SID: 180673502
• PubChem CID: 17963224

CALCULATED PROPERTIES

• Acid pKa: 11.810874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6567005
• LogD (pH = 7.4): 0.6566857
• Log P: 0.6567007
• Molar Refractivity: 48.5096 cm^3
• Polarizability: 17.857779 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%