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

• ChemBase ID: 242422
• Molecular Formular: C7H6ClN3O2S
• Molecular Mass: 231.65944
• Monoisotopic Mass: 230.98692513
• SMILES: S(=O)(=O)(c1cc2c(n(nc2)C)nc1)Cl
• Canonical SMILES: Cn1ncc2c1ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClN3O2S/c1-11-7-5(3-10-11)2-6(4-9-7)14(8,12)13/h2-4H,1H3
• InChIKey: RNHDFNHDSFLDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578495
• PubChem SID: 164298332
• PubChem CID: 71757018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51605946
• LogD (pH = 7.4): 0.5160762
• Log P: 0.5160764
• Molar Refractivity: 63.279 cm^3
• Polarizability: 20.989923 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.455

Product Information

• Purity: 95%