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

• ChemBase ID: 143054
• Molecular Formular: C7H10BNO5
• Molecular Mass: 198.969
• Monoisotopic Mass: 199.06520283
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)C1CO1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)C1OC1
• InChI: InChI=1S/C7H10BNO5/c1-9-2-6(10)13-8(5-4-12-5)14-7(11)3-9/h5H,2-4H2,1H3
• InChIKey: USSYHTHDUBKRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(oxiran-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(oxiran-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 6-Methyl-2-(oxiran-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione; Oxiranyl boronic acid MIDA ester; 6-甲基-2-(环氧乙-2-基)-1,3,6,2-二氧氮杂硼烷-4,8-二酮; 环氧乙基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1152427-91-2
• MDL Number: MFCD16875672
• PubChem SID: 162237277
• PubChem CID: 71310858

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49191394
• LogD (pH = 7.4): 0.4965407
• Log P: 0.4966
• Molar Refractivity: 39.9043 cm^3
• Polarizability: 18.048613 Å^3
• Polar Surface Area: 68.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-193 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10BNO5

DETAILS

Sigma Aldrich - 721573

Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates