1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 253339
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: c12c(c(nn1C)C)c(cc(n2)OS(=O)(=O)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1cc(C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H17N3O3S/c1-10-5-7-13(8-6-10)23(20,21)22-14-9-11(2)15-12(3)18-19(4)16(15)17-14/h5-9H,1-4H3
• InChIKey: MYXZTRSNEKWPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,3,4-trimethylpyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• Synonyms: 1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD09040454
• PubChem SID: 164309249
• PubChem CID: 16227763

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.539139
• LogD (pH = 7.4): 3.539268
• Log P: 3.5392697
• Molar Refractivity: 98.9546 cm^3
• Polarizability: 34.541958 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.557

Product Information

• Purity: 95%