6-chloro-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 274374
• Molecular Formular: C11H9ClN4
• Molecular Mass: 232.66896
• Monoisotopic Mass: 232.05157399
• SMILES: c12N=C(NCc2cnn1c1ccccc1)Cl
• Canonical SMILES: ClC1=Nc2c(CN1)cnn2c1ccccc1
• InChI: InChI=1S/C11H9ClN4/c12-11-13-6-8-7-14-16(10(8)15-11)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,13,15)
• InChIKey: XNKXPYASJUEJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-chloro-1-phenyl-4H,5H-pyrazolo[3,4-d]pyrimidine
• Synonyms: 6-chloro-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD19381862
• PubChem SID: 164330284
• PubChem CID: 14668946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6667479
• LogD (pH = 7.4): 2.280685
• Log P: 2.2993097
• Molar Refractivity: 64.9908 cm^3
• Polarizability: 24.043827 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.51

Product Information

• Purity: 95%