2-(6-methoxypyridin-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 143323
• Molecular Formular: C11H13BN2O5
• Molecular Mass: 264.04232
• Monoisotopic Mass: 264.09175193
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(n1)OC
• Canonical SMILES: COc1cccc(n1)B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C11H13BN2O5/c1-14-6-10(15)18-12(19-11(16)7-14)8-4-3-5-9(13-8)17-2/h3-5H,6-7H2,1-2H3
• InChIKey: WBXOGDARCSEVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxypyridin-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(6-methoxypyridin-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-(6-Methoxy-2-pyridin-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 6-Methoxy-2-pyridinylboronic acid MIDA ester; 2-(6-甲氧基-2-吡啶基)-6-甲基-1,3,6,2-二噁唑硼烷-4,8-二酮; 6-甲氧基吡啶-2-硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1227700-45-9
• MDL Number: MFCD16621487
• PubChem SID: 162237544
• PubChem CID: 71310926

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0036392
• LogD (pH = 7.4): 2.0076487
• Log P: 2.0077
• Molar Refractivity: 60.7097 cm^3
• Polarizability: 25.539368 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-246 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C11H13BN2O5

DETAILS

Sigma Aldrich - 723053

Packaging
1, 5 g in glass bottle
Application

• Reagent for coupling reactions1MIDA boronates as stable boronic acid surrogates for classically challenging cross-couplings.Suzuki Cross-Coupling with MIDA Boronates