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

• ChemBase ID: 141648
• Molecular Formular: C15H14BNO4
• Molecular Mass: 283.08696
• Monoisotopic Mass: 283.10158833
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc2ccccc2c1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H14BNO4/c1-17-9-14(18)20-16(21-15(19)10-17)13-7-6-11-4-2-3-5-12(11)8-13/h2-8H,9-10H2,1H3
• InChIKey: IBHKLPUIBULVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(naphthalen-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(naphthalen-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-Naphthylboronic acid MIDA ester; 2-萘基硼酸甲基亚氨基二乙酸酯

Database IDs

• MDL Number: MFCD11215218
• PubChem SID: 162235882
• PubChem CID: 68312641

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.171793
• LogD (pH = 7.4): 3.1772301
• Log P: 3.1773
• Molar Refractivity: 72.2266 cm^3
• Polarizability: 31.33434 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 197-202 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C15H14BNO4

DETAILS

Sigma Aldrich - 699853

General description
Excludes solvent of crystallization may contain up to 10 wt. % DMSO
Packaging
1, 5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates