1-chloroisoquinoline-7-carbaldehyde

• ChemBase ID: 804003
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c1(cc2c(cc1)ccnc2Cl)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)c(Cl)ncc2
• InChI: InChI=1S/C10H6ClNO/c11-10-9-5-7(6-13)1-2-8(9)3-4-12-10/h1-6H
• InChIKey: CIICCQLUDZKLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-7-carbaldehyde
• IUPAC Traditional name: 1-chloroisoquinoline-7-carbaldehyde
• Synonyms: 1-CHLORO-ISOQUINOLINE-7-CARBALDEHYDE

Database IDs

• CAS Number: 223671-53-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2817516
• LogD (pH = 7.4): 2.281774
• Log P: 2.2817743
• Molar Refractivity: 52.8014 cm^3
• Polarizability: 20.766842 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%