4,6-dichloro-3-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 69144
• Molecular Formular: C6H4Cl2N4
• Molecular Mass: 203.02876
• Monoisotopic Mass: 201.98130151
• SMILES: c1(nc2c(c(n1)Cl)c(n[nH]2)C)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]nc2C
• InChI: InChI=1S/C6H4Cl2N4/c1-2-3-4(7)9-6(8)10-5(3)12-11-2/h1H3,(H,9,10,11,12)
• InChIKey: WAVYWHRLGFPXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-3-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4,6-dichloro-3-methyl-1H-pyrazolo[3,4-d]pyrimidine
• Synonyms: 4,6-Dichloro-3-methyl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 1211522-68-7
• MDL Number: MFCD16249844
• PubChem SID: 162034873
• PubChem CID: 52987827

CALCULATED PROPERTIES

• Acid pKa: 9.37965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6042701
• LogD (pH = 7.4): 1.5999815
• Log P: 1.6044017
• Molar Refractivity: 48.6462 cm^3
• Polarizability: 18.022614 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%