1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine dihydrochloride

• ChemBase ID: 273176
• Molecular Formular: C11H18Cl2N6
• Molecular Mass: 305.20682
• Monoisotopic Mass: 304.09699997
• SMILES: c12c(nc(nc1N1CCNCC1)C)n(nc2)C.Cl.Cl
• Canonical SMILES: Cc1nc(N2CCNCC2)c2c(n1)n(C)nc2.Cl.Cl
• InChI: InChI=1S/C11H16N6.2ClH/c1-8-14-10-9(7-13-16(10)2)11(15-8)17-5-3-12-4-6-17;;/h7,12H,3-6H2,1-2H3;2*1H
• InChIKey: REVFJDRYOOYRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine dihydrochloride
• IUPAC Traditional name: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine dihydrochloride
• Synonyms: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine dihydrochloride

Database IDs

• MDL Number: MFCD18838677
• PubChem SID: 164329086
• PubChem CID: 54592768

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4095395
• LogD (pH = 7.4): -0.7644014
• Log P: 0.5948127
• Molar Refractivity: 78.0279 cm^3
• Polarizability: 25.018982 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%