1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 253127
• Molecular Formular: C10H14N6
• Molecular Mass: 218.25836
• Monoisotopic Mass: 218.12799448
• SMILES: c12c(n(nc2)C)ncnc1N1CCNCC1
• Canonical SMILES: Cn1ncc2c1ncnc2N1CCNCC1
• InChI: InChI=1S/C10H14N6/c1-15-9-8(6-14-15)10(13-7-12-9)16-4-2-11-3-5-16/h6-7,11H,2-5H2,1H3
• InChIKey: USAIOAAYWNVXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-{1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• Synonyms: 1-methyl-4-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD08691367
• PubChem SID: 164309037
• PubChem CID: 11356415

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.965045
• LogD (pH = 7.4): -1.3217021
• Log P: 0.03050848
• Molar Refractivity: 73.4035 cm^3
• Polarizability: 23.2581 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): -0.388

Product Information

• Purity: 95%