1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-sulfonyl chloride

• ChemBase ID: 266796
• Molecular Formular: C8H8ClN3O2S
• Molecular Mass: 245.68602
• Monoisotopic Mass: 245.00257519
• SMILES: S(=O)(=O)(c1cc2c(n(nc2C)C)nc1)Cl
• Canonical SMILES: Cc1nn(c2c1cc(cn2)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H8ClN3O2S/c1-5-7-3-6(15(9,13)14)4-10-8(7)12(2)11-5/h3-4H,1-2H3
• InChIKey: MOLOPKIPWIMCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-sulfonyl chloride
• IUPAC Traditional name: 1,3-dimethylpyrazolo[3,4-b]pyridine-5-sulfonyl chloride
• Synonyms: 1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD16040063
• PubChem SID: 164322706
• PubChem CID: 47002832

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.64728683
• LogD (pH = 7.4): 0.64744455
• Log P: 0.6474466
• Molar Refractivity: 67.8705 cm^3
• Polarizability: 22.73616 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -1.186

Product Information

• Purity: 95%