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

• ChemBase ID: 256959
• Molecular Formular: C6H8N6
• Molecular Mass: 164.16792
• Monoisotopic Mass: 164.08104429
• SMILES: c12c(n(nc1)C)ncnc2NN
• Canonical SMILES: NNc1ncnc2c1cnn2C
• InChI: InChI=1S/C6H8N6/c1-12-6-4(2-10-12)5(11-7)8-3-9-6/h2-3H,7H2,1H3,(H,8,9,11)
• InChIKey: DZCWBKIIPGWKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04051940
• PubChem SID: 164312869
• PubChem CID: 219785

CALCULATED PROPERTIES

• Acid pKa: 18.287073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0981836
• LogD (pH = 7.4): -1.2758634
• Log P: -0.1499644
• Molar Refractivity: 57.9262 cm^3
• Polarizability: 16.536053 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -1.645

Product Information

• Purity: 95%