1-tert-butyl-6-hydrazinyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 273018
• Molecular Formular: C9H16N6
• Molecular Mass: 208.26354
• Monoisotopic Mass: 208.14364454
• SMILES: c12N=C(NCc2cnn1C(C)(C)C)NN
• Canonical SMILES: NNC1=Nc2c(CN1)cnn2C(C)(C)C
• InChI: InChI=1S/C9H16N6/c1-9(2,3)15-7-6(5-12-15)4-11-8(13-7)14-10/h5H,4,10H2,1-3H3,(H2,11,13,14)
• InChIKey: FMIKYGVACXMJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-6-hydrazinyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 1-tert-butyl-6-hydrazinyl-4H,5H-pyrazolo[3,4-d]pyrimidine
• Synonyms: 1-tert-butyl-6-hydrazinyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD18483244
• PubChem SID: 164328928
• PubChem CID: 52908245

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6398089
• LogD (pH = 7.4): -1.579138
• Log P: -0.18610357
• Molar Refractivity: 82.4008 cm^3
• Polarizability: 21.799644 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.56

Product Information

• Purity: 95%