3-bromo-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 68363
• Molecular Formular: C5HBrCl2N4
• Molecular Mass: 267.89824
• Monoisotopic Mass: 265.87616341
• SMILES: c1(nc2c(c(n1)Cl)c(n[nH]2)Br)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]nc2Br
• InChI: InChI=1S/C5HBrCl2N4/c6-2-1-3(7)9-5(8)10-4(1)12-11-2/h(H,9,10,11,12)
• InChIKey: XTVZOIZUAZZTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 3-bromo-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine
• Synonyms: 3-Bromo-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 944902-17-4
• MDL Number: MFCD10697159
• PubChem SID: 162034094
• PubChem CID: 56763820

CALCULATED PROPERTIES

• Acid pKa: 7.9484277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4457996
• LogD (pH = 7.4): 2.3421195
• Log P: 2.4473062
• Molar Refractivity: 52.5197 cm^3
• Polarizability: 19.405996 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%