isoquinoline-6-carbaldehyde

• ChemBase ID: 87239
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: n1cc2ccc(cc2cc1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C10H7NO/c12-7-8-1-2-10-6-11-4-3-9(10)5-8/h1-7H
• InChIKey: SXPXHJKHWVCCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-6-carbaldehyde
• IUPAC Traditional name: isoquinoline-6-carbaldehyde
• Synonyms: 6-Formylisoquinoline; Isoquinoline-6-carboxaldehyde

Database IDs

• CAS Number: 173089-81-1
• MDL Number: MFCD06227438
• PubChem SID: 162074354
• PubChem CID: 15290359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4477142
• LogD (pH = 7.4): 1.4574269
• Log P: 1.4575524
• Molar Refractivity: 46.9353 cm^3
• Polarizability: 18.880463 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant