6-iodoisoquinoline

• ChemBase ID: 88175
• Molecular Formular: C9H6IN
• Molecular Mass: 255.05511
• Monoisotopic Mass: 254.9544972
• SMILES: n1cc2ccc(cc2cc1)I
• Canonical SMILES: Ic1ccc2c(c1)ccnc2
• InChI: InChI=1S/C9H6IN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
• InChIKey: LPUNAKZXZRFMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodoisoquinoline
• IUPAC Traditional name: 6-iodoisoquinoline
• Synonyms: 6-Iodoisoquinoline

Database IDs

• CAS Number: 75476-84-5
• PubChem SID: 162075199
• PubChem CID: 12679521

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5711014
• LogD (pH = 7.4): 2.6724896
• Log P: 2.6739945
• Molar Refractivity: 53.7138 cm^3
• Polarizability: 21.912424 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%