5-iodoisoquinoline

• ChemBase ID: 289698
• Molecular Formular: C9H6IN
• Molecular Mass: 255.05511
• Monoisotopic Mass: 254.9544972
• SMILES: Ic1cccc2c1ccnc2
• Canonical SMILES: Ic1cccc2c1ccnc2
• InChI: InChI=1S/C9H6IN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
• InChIKey: CUILFTFMBBGSFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodoisoquinoline
• IUPAC Traditional name: 5-iodoisoquinoline
• Synonyms: 5-Iodoisoquinoline

Database IDs

• CAS Number: 58142-99-7
• MDL Number: MFCD11226893
• PubChem SID: 180675229
• PubChem CID: 11391181

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6655607
• LogD (pH = 7.4): 2.6738873
• Log P: 2.6739945
• Molar Refractivity: 53.7138 cm^3
• Polarizability: 21.916967 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%