isoquinoline-8-carbaldehyde

• ChemBase ID: 67518
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: c1nccc2cccc(c12)C=O
• Canonical SMILES: O=Cc1cccc2c1cncc2
• InChI: InChI=1S/C10H7NO/c12-7-9-3-1-2-8-4-5-11-6-10(8)9/h1-7H
• InChIKey: KPYBESJNSLIHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-8-carbaldehyde
• IUPAC Traditional name: isoquinoline-8-carbaldehyde
• Synonyms: 8-Isoquinolinecarboxaldehyde; 8-Carboxyisoquinoline; Isoquinoline-8-carboxaldehyde; ISOQUINOLINE-8-CARBALDEHYDE

Database IDs

• CAS Number: 787615-01-4
• MDL Number: MFCD06227440
• PubChem SID: 162033253
• PubChem CID: 20528412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4511119
• LogD (pH = 7.4): 1.4574707
• Log P: 1.4575524
• Molar Refractivity: 46.9353 cm^3
• Polarizability: 18.88264 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%