6-iodo-9H-purin-2-amine

• ChemBase ID: 87916
• Molecular Formular: C5H4IN5
• Molecular Mass: 261.02323
• Monoisotopic Mass: 260.95114315
• SMILES: n1c(c2c(nc1N)nc[nH]2)I
• Canonical SMILES: Nc1nc(I)c2c(n1)nc[nH]2
• InChI: InChI=1S/C5H4IN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
• InChIKey: CQYPNVKLVHHOSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-9H-purin-2-amine; 6-iodo-7H-purin-2-amine
• IUPAC Traditional name: 6-iodo-9H-purin-2-amine; 6-iodo-7H-purin-2-amine
• Synonyms: 2-AMINO-6-IODOPURINE; 6-Iodo-9H-purin-2-amine; 2-Amino-6-iodopurine; 2-Amino-6-iodo-7H-purine; 2-氨基-6-碘嘌呤

Database IDs

• CAS Number: 19690-23-4
• MDL Number: MFCD08706375; MFCD03840496
• PubChem SID: 162074956
• PubChem CID: 6101575

CALCULATED PROPERTIES

• Acid pKa: 10.165716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47224084
• LogD (pH = 7.4): 0.47172025
• Log P: 0.47239035
• Molar Refractivity: 50.9226 cm^3
• Polarizability: 18.806787 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant; Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%