1-(butan-2-yl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 253348
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c12n(ncc1c(cc(n2)OS(=O)(=O)c1ccc(cc1)C)C)C(CC)C
• Canonical SMILES: CCC(n1ncc2c1nc(cc2C)OS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H21N3O3S/c1-5-14(4)21-18-16(11-19-21)13(3)10-17(20-18)24-25(22,23)15-8-6-12(2)7-9-15/h6-11,14H,5H2,1-4H3
• InChIKey: PZGGQGYIHLCJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 4-methyl-1-(sec-butyl)pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• Synonyms: 1-sec-butyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD09040460
• PubChem SID: 164309258
• PubChem CID: 16227770

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.703793
• LogD (pH = 7.4): 4.703805
• Log P: 4.703805
• Molar Refractivity: 108.0545 cm^3
• Polarizability: 38.297085 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.655

Product Information

• Purity: 95%