1-chloroisoquinoline-6-carbaldehyde

• ChemBase ID: 801169
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c1cc2c(cc1C=O)ccnc2Cl
• Canonical SMILES: O=Cc1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C10H6ClNO/c11-10-9-2-1-7(6-13)5-8(9)3-4-12-10/h1-6H
• InChIKey: UGSADBAYHQRKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-6-carbaldehyde
• IUPAC Traditional name: 1-chloroisoquinoline-6-carbaldehyde
• Synonyms: 1-CHLOROISOQUINOLINE-6-CARBALDEHYDE

Database IDs

• CAS Number: 1211528-19-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2817721
• LogD (pH = 7.4): 2.2817743
• Log P: 2.2817743
• Molar Refractivity: 52.8014 cm^3
• Polarizability: 20.765755 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%