4,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-3-sulfonyl chloride

• ChemBase ID: 275993
• Molecular Formular: C8H8ClN3O2S
• Molecular Mass: 245.68602
• Monoisotopic Mass: 245.00257519
• SMILES: c1(S(=O)(=O)Cl)c2c([nH]n1)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)[nH]nc2S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClN3O2S/c1-4-3-5(2)10-7-6(4)8(12-11-7)15(9,13)14/h3H,1-2H3,(H,10,11,12)
• InChIKey: LLBLPNMGLNTMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-3-sulfonyl chloride
• IUPAC Traditional name: 4,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-3-sulfonyl chloride
• Synonyms: 4,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD07658625
• PubChem SID: 164331903
• PubChem CID: 5305928

CALCULATED PROPERTIES

• Acid pKa: 8.11897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6304011
• LogD (pH = 7.4): 1.557659
• Log P: 1.6316494
• Molar Refractivity: 58.0092 cm^3
• Polarizability: 22.757467 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.115

Product Information

• Purity: 95%