2-(5-bromopyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 140031
• Molecular Formular: C10H10BBrN2O4
• Molecular Mass: 312.9124
• Monoisotopic Mass: 311.99169921
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cc(cnc1)Br
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cncc(c1)Br
• InChI: InChI=1S/C10H10BBrN2O4/c1-14-5-9(15)17-11(18-10(16)6-14)7-2-8(12)4-13-3-7/h2-4H,5-6H2,1H3
• InChIKey: FOQMNVIOCZKEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(5-bromopyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 5-Bromopyridine-3-boronic acid MIDA ester; 5-Bromo-3-pyridinylboronic acid MIDA ester; 5-溴吡啶-3-硼酸甲基亚氨基二乙酸酯; 5-溴-3-吡啶基硼酸甲基亚氨基二乙酸酯

Database IDs

• MDL Number: MFCD11215239
• PubChem SID: 162234276
• PubChem CID: 71310368

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6507653
• LogD (pH = 7.4): 1.6549464
• Log P: 1.655
• Molar Refractivity: 61.2423 cm^3
• Polarizability: 25.924566 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-173 °C

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H10BBrN2O4

DETAILS

Sigma Aldrich - 703370

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