5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 63098
• Molecular Formular: C12H16BN3O2
• Molecular Mass: 245.08534
• Monoisotopic Mass: 245.13355717
• SMILES: c1(cc2cn[nH]c2nc1)B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H16BN3O2/c1-11(2)12(3,4)18-13(17-11)9-5-8-6-15-16-10(8)14-7-9/h5-7H,1-4H3,(H,14,15,16)
• InChIKey: TZNNEHGHACAHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 1H-Pyrazolo[3,4-b]pyridine-5-boronic acid pinacol ester

Database IDs

• CAS Number: 1093819-50-1
• MDL Number: MFCD09832892
• PubChem SID: 162028837
• PubChem CID: 51051672

CALCULATED PROPERTIES

• Acid pKa: 9.841682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4402273
• LogD (pH = 7.4): 2.4388661
• Log P: 2.4404
• Molar Refractivity: 63.5239 cm^3
• Polarizability: 26.757406 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%