3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 54935
• Molecular Formular: C5H2BrClN4
• Molecular Mass: 233.45318
• Monoisotopic Mass: 231.91513576
• SMILES: c1nc2c(c(n1)Cl)c(n[nH]2)Br
• Canonical SMILES: Clc1ncnc2c1c(Br)n[nH]2
• InChI: InChI=1S/C5H2BrClN4/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H,8,9,10,11)
• InChIKey: MDFHFCAMBZNSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90914-41-3; 13139-17-8
• MDL Number: MFCD08276165
• PubChem SID: 162059698
• PubChem CID: 340228

CALCULATED PROPERTIES

• Acid pKa: 8.480481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.347078
• LogD (pH = 7.4): 1.3137994
• Log P: 1.347581
• Molar Refractivity: 47.3316 cm^3
• Polarizability: 17.28142 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C
• Hydrophobicity(logP): 1.603

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%