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

• ChemBase ID: 50711
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: n1n(c2c(c1C)c(ncn2)Cl)C
• Canonical SMILES: Cc1nn(c2c1c(Cl)ncn2)C
• InChI: InChI=1S/C7H7ClN4/c1-4-5-6(8)9-3-10-7(5)12(2)11-4/h3H,1-2H3
• InChIKey: RKCUSLQIKDPCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87412-89-3
• MDL Number: MFCD09901801
• PubChem SID: 162055474
• PubChem CID: 13125572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81579936
• LogD (pH = 7.4): 0.81948036
• Log P: 0.81952745
• Molar Refractivity: 58.3636 cm^3
• Polarizability: 17.702887 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%