2-chloro-1-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 270334
• Molecular Formular: C12H16Cl2N6O
• Molecular Mass: 331.20104
• Monoisotopic Mass: 330.07626452
• SMILES: c12c(n(nc2)C)ncnc1N1CCN(C(=O)CCl)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ncnc2c1cnn2C.Cl
• InChI: InChI=1S/C12H15ClN6O.ClH/c1-17-11-9(7-16-17)12(15-8-14-11)19-4-2-18(3-5-19)10(20)6-13;/h7-8H,2-6H2,1H3;1H
• InChIKey: YJDADOQWPIHKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-(4-{1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethanone hydrochloride
• Synonyms: 2-chloro-1-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD17480372
• PubChem SID: 164326244
• PubChem CID: 50988503

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.74855614
• LogD (pH = 7.4): 0.13580915
• Log P: 0.17779456
• Molar Refractivity: 87.7226 cm^3
• Polarizability: 28.526201 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.086

Product Information

• Purity: 95%