isoquinoline-3-carbaldehyde

• ChemBase ID: 64571
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: n1cc2c(cc1C=O)cccc2
• Canonical SMILES: O=Cc1ncc2c(c1)cccc2
• InChI: InChI=1S/C10H7NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-7H
• InChIKey: XOYMAJLARWXZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-3-carbaldehyde
• IUPAC Traditional name: isoquinoline-3-carbaldehyde
• Synonyms: 3-Formylisoquinoline; Isoquinoline-3-carboxaldehyde; ISOQUINOLINE-3-CARBALDEHYDE; 3-Isoquinolinecarboxaldehyde

Database IDs

• CAS Number: 5470-80-4
• MDL Number: MFCD06227437
• PubChem SID: 162030310
• PubChem CID: 231555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1265583
• LogD (pH = 7.4): 2.1320255
• Log P: 2.1320956
• Molar Refractivity: 46.5501 cm^3
• Polarizability: 18.886778 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: 97%; 98%