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

• ChemBase ID: 143324
• Molecular Formular: C11H13BN2O4
• Molecular Mass: 248.04292
• Monoisotopic Mass: 248.09683731
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(n1)C
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccc(n1)C
• InChI: InChI=1S/C11H13BN2O4/c1-8-4-3-5-9(13-8)12-17-10(15)6-14(2)7-11(16)18-12/h3-5H,6-7H2,1-2H3
• InChIKey: AHYYPYSUORBPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(6-methylpyridin-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(6-methylpyridin-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 6-Methylpyridine-2-boronic acid MIDA ester; 2-(6-Methyl-2-pyridinyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 2-Methylpyridine-6-boronic acid MIDA ester; 6-Methyl-2-pyridinylboronic acid MIDA ester; 2-(6-甲基-2-吡啶基)-6-甲基-1,3,6,2-二氧氮杂硼烷-4,8-二酮; 2-甲基吡啶-6-硼酸甲基亚氨基二乙酸酯; 6-甲基吡啶基-2-硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1227700-42-6
• MDL Number: MFCD16621501
• PubChem SID: 162237545
• PubChem CID: 71310927

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7279035
• LogD (pH = 7.4): 1.7323432
• Log P: 1.7324
• Molar Refractivity: 58.5245 cm^3
• Polarizability: 24.743769 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264-268 °C

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C11H13BN2O4

DETAILS

Sigma Aldrich - 723959

Packaging
1, 5 g in glass bottle
Application
MIDA Boronates as stable boronic acid surrogates for classically challenging cross-couplings.Suzuki Cross-Coupling with MIDA Boronates