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

• ChemBase ID: 117975
• Molecular Formular: C9H12N6
• Molecular Mass: 204.23178
• Monoisotopic Mass: 204.11234441
• SMILES: c1(c2c(ncn1)[nH]nc2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ncnc2c1cn[nH]2
• InChI: InChI=1S/C9H12N6/c1-3-15(4-2-10-1)9-7-5-13-14-8(7)11-6-12-9/h5-6,10H,1-4H2,(H,11,12,13,14)
• InChIKey: NFHSFWKTBQIKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-(1-Piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine hydrochloride

Database IDs

• PubChem SID: 162105806
• PubChem CID: 4371378

CALCULATED PROPERTIES

• Acid pKa: 9.2378235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.09994
• LogD (pH = 7.4): -1.4588922
• Log P: -0.5564122
• Molar Refractivity: 58.1875 cm^3
• Polarizability: 21.498983 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.45847

Product Information

• Purity: 95+%
• Salt Data: HCl