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

• ChemBase ID: 230470
• Molecular Formular: C11H10N6
• Molecular Mass: 226.2373
• Monoisotopic Mass: 226.09669435
• SMILES: n1(c2c(cn1)c(ncn2)NN)c1ccccc1
• Canonical SMILES: NNc1ncnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C11H10N6/c12-16-10-9-6-15-17(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,12H2,(H,13,14,16)
• InChIKey: LEMUGTJONNUQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-1-phenylpyrazolo[3,4-d]pyrimidine
• Synonyms: (1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-hydrazine

Database IDs

• CAS Number: 68380-54-1
• MDL Number: MFCD00439538
• PubChem SID: 164286380
• PubChem CID: 350703

CALCULATED PROPERTIES

• Acid pKa: 18.205242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4231753
• LogD (pH = 7.4): 0.52998877
• Log P: 1.507994
• Molar Refractivity: 67.3845 cm^3
• Polarizability: 25.025055 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.325

Product Information

• Purity: 95%