1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidine-3-sulfonyl chloride

• ChemBase ID: 276843
• Molecular Formular: C6H5ClN4O3S
• Molecular Mass: 248.6469
• Monoisotopic Mass: 247.97708872
• SMILES: c1(c2c(n(n1)C)nc[nH]c2=O)S(=O)(=O)Cl
• Canonical SMILES: O=c1[nH]cnc2c1c(nn2C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H5ClN4O3S/c1-11-4-3(5(12)9-2-8-4)6(10-11)15(7,13)14/h2H,1H3,(H,8,9,12)
• InChIKey: CZAKPFCQUYVMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidine-3-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidine-3-sulfonyl chloride
• Synonyms: 1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD19382302
• PubChem SID: 164332753
• PubChem CID: 54594372

CALCULATED PROPERTIES

• Acid pKa: 9.152798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21743217
• LogD (pH = 7.4): -0.22407876
• Log P: -0.21734658
• Molar Refractivity: 65.5638 cm^3
• Polarizability: 19.994892 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.456

Product Information

• Purity: 95%