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

• ChemBase ID: 141663
• Molecular Formular: C11H13BN2O5
• Molecular Mass: 264.04232
• Monoisotopic Mass: 264.09175193
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccnc1OC
• Canonical SMILES: COc1ncccc1B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C11H13BN2O5/c1-14-6-9(15)18-12(19-10(16)7-14)8-4-3-5-13-11(8)17-2/h3-5H,6-7H2,1-2H3
• InChIKey: IIXVKHHMAJFHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215216
• PubChem SID: 162235897
• PubChem CID: 71310675

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3054332
• LogD (pH = 7.4): 1.3090537
• Log P: 1.3091
• Molar Refractivity: 60.3962 cm^3
• Polarizability: 25.536629 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222 °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 - 701084

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