6-iodo-7H-purine

• ChemBase ID: 108225
• Molecular Formular: C5H3IN4
• Molecular Mass: 246.00859
• Monoisotopic Mass: 245.94024412
• SMILES: Ic1ncnc2c1[nH]cn2
• Canonical SMILES: Ic1ncnc2c1[nH]cn2
• InChI: InChI=1S/C5H3IN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
• InChIKey: NIBFSSALYRLHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-7H-purine; 6-iodo-9H-purine
• IUPAC Traditional name: purine, 6-iodo-; 6-iodo-9H-purine
• Synonyms: 6-IODOPURINE; 6-IODO-9H-PURINE

Database IDs

• CAS Number: 2545-26-8
• PubChem SID: 162095125
• PubChem CID: 5463067

CALCULATED PROPERTIES

• Acid pKa: 9.845657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6646807
• LogD (pH = 7.4): 0.6635849
• Log P: 0.6649878
• Molar Refractivity: 44.656 cm^3
• Polarizability: 17.630676 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05206546

MP Biomedicals Rare Chemical collection