3-bromo-4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 267880
• Molecular Formular: C6H4BrClN4
• Molecular Mass: 247.47976
• Monoisotopic Mass: 245.93078583
• SMILES: c1(nn(c2c1c(ncn2)Cl)C)Br
• Canonical SMILES: Cn1nc(c2c1ncnc2Cl)Br
• InChI: InChI=1S/C6H4BrClN4/c1-12-6-3(4(7)11-12)5(8)9-2-10-6/h2H,1H3
• InChIKey: FVGVGUBKQFIPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 3-bromo-4-chloro-1-methylpyrazolo[3,4-d]pyrimidine
• Synonyms: 3-bromo-4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD16547665
• PubChem SID: 164323790
• PubChem CID: 47003144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6611053
• LogD (pH = 7.4): 1.6624153
• Log P: 1.662432
• Molar Refractivity: 62.2371 cm^3
• Polarizability: 19.00467 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.118

Product Information

• Purity: 95%