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

• ChemBase ID: 261445
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: c12c(c(nc(n1)C)Cl)cnn2C
• Canonical SMILES: Cc1nc(Cl)c2c(n1)n(C)nc2
• InChI: InChI=1S/C7H7ClN4/c1-4-10-6(8)5-3-9-12(2)7(5)11-4/h3H,1-2H3
• InChIKey: ZUWDJPMVJSSBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5413-96-7
• MDL Number: MFCD09863156
• PubChem SID: 164317355
• PubChem CID: 24903597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.204228
• LogD (pH = 7.4): 1.2042352
• Log P: 1.2042353
• Molar Refractivity: 58.3965 cm^3
• Polarizability: 17.703302 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%