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

• ChemBase ID: 65582
• Molecular Formular: C5H4BrN5
• Molecular Mass: 214.02276
• Monoisotopic Mass: 212.96500715
• SMILES: n1cnc2c(c1N)c(n[nH]2)Br
• Canonical SMILES: Nc1ncnc2c1c(Br)n[nH]2
• InChI: InChI=1S/C5H4BrN5/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H3,7,8,9,10,11)
• InChIKey: GZQVGSRUUTUJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-bromo-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 3-Bromo-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• CAS Number: 83255-86-1
• MDL Number: MFCD12196922
• PubChem SID: 162031321
• PubChem CID: 340230

CALCULATED PROPERTIES

• Acid pKa: 8.869761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35027838
• LogD (pH = 7.4): -0.06659584
• Log P: 0.48006558
• Molar Refractivity: 46.1689 cm^3
• Polarizability: 16.387691 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%