4-iodoisoquinoline

• ChemBase ID: 67176
• Molecular Formular: C9H6IN
• Molecular Mass: 255.05511
• Monoisotopic Mass: 254.9544972
• SMILES: c1ncc(c2ccccc12)I
• Canonical SMILES: Ic1cncc2c1cccc2
• InChI: InChI=1S/C9H6IN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
• InChIKey: LRPCCFSUFGFVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodoisoquinoline
• IUPAC Traditional name: 4-iodoisoquinoline
• Synonyms: 4-Iodoisoquinoline

Database IDs

• CAS Number: 55270-33-2
• MDL Number: MFCD00234496
• PubChem SID: 162032912
• PubChem CID: 640975

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.667911
• LogD (pH = 7.4): 2.6739173
• Log P: 2.6739945
• Molar Refractivity: 53.7138 cm^3
• Polarizability: 21.923452 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%