3-iodo-3H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 292973
• Molecular Formular: C5H4IN5
• Molecular Mass: 261.02323
• Monoisotopic Mass: 260.95114315
• SMILES: Nc1ncnc2c1C(I)N=N2
• Canonical SMILES: IC1N=Nc2c1c(N)ncn2
• InChI: InChI=1S/C5H4IN5/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1,3H,(H2,7,8,9)
• InChIKey: VTOKBIDGOAGKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-3H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-iodo-3H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 3-Iodo-3H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• CAS Number: 570409-85-7
• PubChem SID: 180678504
• PubChem CID: 56924488

CALCULATED PROPERTIES

• Acid pKa: 10.677453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7966869
• LogD (pH = 7.4): 1.7966459
• Log P: 1.7968775
• Molar Refractivity: 51.6364 cm^3
• Polarizability: 17.844528 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%