4-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl methanesulfonate

• ChemBase ID: 253351
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: c12n(ncc1c(cc(n2)OS(=O)(=O)C)C)C(C)C
• Canonical SMILES: Cc1cc(nc2c1cnn2C(C)C)OS(=O)(=O)C
• InChI: InChI=1S/C11H15N3O3S/c1-7(2)14-11-9(6-12-14)8(3)5-10(13-11)17-18(4,15)16/h5-7H,1-4H3
• InChIKey: SKVGSPUDSZLUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl methanesulfonate
• IUPAC Traditional name: 1-isopropyl-4-methylpyrazolo[3,4-b]pyridin-6-yl methanesulfonate
• Synonyms: 1-isopropyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl methanesulfonate

Database IDs

• MDL Number: MFCD09040463
• PubChem SID: 164309261
• PubChem CID: 16227773

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5533229
• LogD (pH = 7.4): 1.553335
• Log P: 1.5533351
• Molar Refractivity: 78.3403 cm^3
• Polarizability: 27.023539 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.788

Product Information

• Purity: 95%