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

• ChemBase ID: 141649
• Molecular Formular: C11H13BN2O5
• Molecular Mass: 264.04232
• Monoisotopic Mass: 264.09175193
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc(nc1)OC
• Canonical SMILES: COc1ccc(cn1)B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C11H13BN2O5/c1-14-6-10(15)18-12(19-11(16)7-14)8-3-4-9(17-2)13-5-8/h3-5H,6-7H2,1-2H3
• InChIKey: AJEQFKZVRGTKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxypyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(6-methoxypyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-Methoxy-5-pyridineboronic acid MIDA ester; 2-Methoxy-5-pyridinylboronic acid MIDA ester; 2-甲氧基吡啶-5-硼酸 MIDA 酯; 2-甲氧基-5-吡啶硼酸甲基亚氨基二乙酸酯

Database IDs

• MDL Number: MFCD11215217
• PubChem SID: 162235883
• PubChem CID: 71310672

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3045969
• LogD (pH = 7.4): 1.309043
• Log P: 1.3091
• Molar Refractivity: 60.3962 cm^3
• Polarizability: 25.53455 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-176 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13BN2O5

DETAILS

Sigma Aldrich - 699845

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