6-chloro-2-iodo-7H-purine

• ChemBase ID: 66973
• Molecular Formular: C5H2ClIN4
• Molecular Mass: 280.45365
• Monoisotopic Mass: 279.90127176
• SMILES: [nH]1cnc2nc(nc(c12)Cl)I
• Canonical SMILES: Ic1nc(Cl)c2c(n1)nc[nH]2
• InChI: InChI=1S/C5H2ClIN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
• InChIKey: SZRNPDHDBPGZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-iodo-7H-purine
• IUPAC Traditional name: 6-chloro-2-iodo-7H-purine
• Synonyms: 2-IODO-6-CHLOROPURINE; 6-Chloro-2-iodopurine

Database IDs

• CAS Number: 18552-90-4
• MDL Number: MFCD09753499
• PubChem SID: 162032709
• PubChem CID: 11361414

CALCULATED PROPERTIES

• Acid pKa: 8.268373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5303255
• LogD (pH = 7.4): 1.4818784
• Log P: 1.5310806
• Molar Refractivity: 51.7748 cm^3
• Polarizability: 19.781063 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%