3-iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 65888
• Molecular Formular: C5H4IN5
• Molecular Mass: 261.02323
• Monoisotopic Mass: 260.95114315
• SMILES: [nH]1nc(c2c1ncnc2N)I
• Canonical SMILES: Nc1ncnc2c1c(I)n[nH]2
• InChI: InChI=1S/C5H4IN5/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H3,7,8,9,10,11)
• InChIKey: HQAIUXZORKJOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 4-Amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidine; 3-Iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 3-Iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 4-Amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidine; 4-氨基-3-碘-1H-吡唑[3,4-d]嘧啶

Database IDs

• CAS Number: 151266-23-8
• MDL Number: MFCD03787931
• PubChem SID: 162031627
• PubChem CID: 1519489

CALCULATED PROPERTIES

• Acid pKa: 5.5700164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35752687
• LogD (pH = 7.4): -0.053859305
• Log P: 0.46732306
• Molar Refractivity: 50.7745 cm^3
• Polarizability: 18.795834 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
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%