1-oxo-1,2-dihydroisoquinoline-6-carbaldehyde

• ChemBase ID: 802821
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1cc2c(cc1C=O)cc[nH]c2=O
• Canonical SMILES: O=Cc1ccc2c(c1)cc[nH]c2=O
• InChI: InChI=1S/C10H7NO2/c12-6-7-1-2-9-8(5-7)3-4-11-10(9)13/h1-6H,(H,11,13)
• InChIKey: FWCONIZGDSZDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,2-dihydroisoquinoline-6-carbaldehyde
• IUPAC Traditional name: 1-oxo-2H-isoquinoline-6-carbaldehyde
• Synonyms: 1-OXO-1,2-DIHYDROISOQUINOLINE-6-CARBALDEHYDE

Database IDs

• CAS Number: 1150618-26-0

CALCULATED PROPERTIES

• Acid pKa: 12.708883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0367321
• LogD (pH = 7.4): 1.0367302
• Log P: 1.0367321
• Molar Refractivity: 50.0198 cm^3
• Polarizability: 17.84319 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%