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

• ChemBase ID: 113561
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: n1(c2c(cn1)c(ncn2)Cl)c1ccccc1
• Canonical SMILES: Clc1ncnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C11H7ClN4/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: DEUTZSDRCGEUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5334-48-5
• MDL Number: MFCD00449233
• PubChem SID: 162098428
• PubChem CID: 219752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3422575
• LogD (pH = 7.4): 2.346067
• Log P: 2.3461158
• Molar Refractivity: 63.2304 cm^3
• Polarizability: 24.408117 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Partition Coefficient: 1.99653
• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%; 95+%