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

• ChemBase ID: 237817
• Molecular Formular: C6H6BrN5
• Molecular Mass: 228.04934
• Monoisotopic Mass: 226.98065722
• SMILES: c1(nn(c2c1c(ncn2)N)C)Br
• Canonical SMILES: Cn1nc(c2c1ncnc2N)Br
• InChI: InChI=1S/C6H6BrN5/c1-12-6-3(4(7)11-12)5(8)9-2-10-6/h2H,1H3,(H2,8,9,10)
• InChIKey: DHFYKLULHRGVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375270
• PubChem SID: 164293727
• PubChem CID: 12778934

CALCULATED PROPERTIES

• Acid pKa: 19.298023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0081753945
• LogD (pH = 7.4): 0.586619
• Log P: 0.60374165
• Molar Refractivity: 61.3849 cm^3
• Polarizability: 18.11182 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%