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

• ChemBase ID: 142867
• Molecular Formular: C10H11BN2O4
• Molecular Mass: 234.01634
• Monoisotopic Mass: 234.08118724
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccnc1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccnc1
• InChI: InChI=1S/C10H11BN2O4/c1-13-6-9(14)16-11(17-10(15)7-13)8-3-2-4-12-5-8/h2-5H,6-7H2,1H3
• InChIKey: QJEDFNBMCXNWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyridin-3-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(pyridin-3-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 6-Methyl-2-(3-pyridinyl)-1,3,6,2-dioxazaborocane-4,8-dione; 3-Pyridineboronic acid MIDA ester; 6-甲基-2-(3-吡啶基)-1,3,6,2-二氧氮杂硼烷-4,8-二酮; 3-吡啶硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1257740-56-9
• MDL Number: MFCD16621394
• PubChem SID: 162237093
• PubChem CID: 71310804

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.85122603
• LogD (pH = 7.4): 0.863048
• Log P: 0.8632
• Molar Refractivity: 53.6195 cm^3
• Polarizability: 22.98191 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-217 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C10H11BN2O4

DETAILS

Sigma Aldrich - 704563

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