isoquinoline-7-carbaldehyde

• ChemBase ID: 87240
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: O=Cc1ccc2c(c1)cncc2
• Canonical SMILES: O=Cc1ccc2c(c1)cncc2
• InChI: InChI=1S/C10H7NO/c12-7-8-1-2-9-3-4-11-6-10(9)5-8/h1-7H
• InChIKey: QEAGQILEKLFCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-7-carbaldehyde
• IUPAC Traditional name: isoquinoline-7-carbaldehyde
• Synonyms: 7-Formylisoquinoline; Isoquinoline-7-carboxaldehyde; 7-Isoquinolinecarboxaldehyde; isoquinoline-7-carbaldehyde

Database IDs

• CAS Number: 87087-20-5
• MDL Number: MFCD06227439
• PubChem SID: 162074355
• PubChem CID: 20510530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3746551
• LogD (pH = 7.4): 1.456376
• Log P: 1.4575524
• Molar Refractivity: 46.9353 cm^3
• Polarizability: 18.879177 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 98%