1-[(4-chlorophenyl)methyl]-4-hydrazinyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 258454
• Molecular Formular: C12H11ClN6
• Molecular Mass: 274.70894
• Monoisotopic Mass: 274.07337206
• SMILES: n1(c2c(cn1)c(ncn2)NN)Cc1ccc(Cl)cc1
• Canonical SMILES: NNc1ncnc2c1cnn2Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN6/c13-9-3-1-8(2-4-9)6-19-12-10(5-17-19)11(18-14)15-7-16-12/h1-5,7H,6,14H2,(H,15,16,18)
• InChIKey: QMXNRAPPJBFRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-4-hydrazinyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-4-hydrazinylpyrazolo[3,4-d]pyrimidine
• Synonyms: 1-(4-chlorobenzyl)-4-hydrazino-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD03686769
• PubChem SID: 164314364
• PubChem CID: 930116

CALCULATED PROPERTIES

• Acid pKa: 18.272417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23352508
• LogD (pH = 7.4): 1.0847689
• Log P: 2.1785533
• Molar Refractivity: 87.3436 cm^3
• Polarizability: 27.983244 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.867

Product Information

• Purity: 95%