2-ethenyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 142640
• Molecular Formular: C7H10BNO4
• Molecular Mass: 182.9696
• Monoisotopic Mass: 183.07028821
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)C=C
• Canonical SMILES: C=CB1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C7H10BNO4/c1-3-8-12-6(10)4-9(2)5-7(11)13-8/h3H,1,4-5H2,2H3
• InChIKey: MGRQGYAVASCCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-ethenyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 6-Methyl-2-vinyl-1,3,6,2-dioxazaborocane-4,8-dione; Vinylboronic acid MIDA ester; 6-甲基-2-乙烯基-1,3,6,2-二氧氮杂硼烷-4,8-二酮; 乙烯基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1104636-73-8
• MDL Number: MFCD11656092
• PubChem SID: 162236866
• PubChem CID: 71310775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0850294
• LogD (pH = 7.4): 1.0938859
• Log P: 1.094
• Molar Refractivity: 39.7844 cm^3
• Polarizability: 17.75126 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156 °C

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H10BNO4

DETAILS

Sigma Aldrich - 704415

Packaging
1, 5, 25, 100 g in glass bottle
Application
MIDA boronates as stable boronic acid surrogates for classically challenging cross-couplingsSuzuki Cross-Coupling with MIDA Boronates