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

• ChemBase ID: 268605
• Molecular Formular: C6H7BrN6
• Molecular Mass: 243.06398
• Monoisotopic Mass: 241.99155625
• SMILES: c1(nn(c2c1c(ncn2)NN)C)Br
• Canonical SMILES: NNc1ncnc2c1c(Br)nn2C
• InChI: InChI=1S/C6H7BrN6/c1-13-6-3(4(7)12-13)5(11-8)9-2-10-6/h2H,8H2,1H3,(H,9,10,11)
• InChIKey: NFTNTDVIOYCDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817417
• PubChem SID: 164324515
• PubChem CID: 50989012

CALCULATED PROPERTIES

• Acid pKa: 17.524153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.018876
• LogD (pH = 7.4): 0.22100823
• Log P: 0.82431024
• Molar Refractivity: 66.3912 cm^3
• Polarizability: 19.542028 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%