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

• ChemBase ID: 143600
• Molecular Formular: C11H10BN3O5
• Molecular Mass: 275.0252
• Monoisotopic Mass: 275.07135084
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc2c(c1)non2
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccc2c(c1)non2
• InChI: InChI=1S/C11H10BN3O5/c1-15-5-10(16)18-12(19-11(17)6-15)7-2-3-8-9(4-7)14-20-13-8/h2-4H,5-6H2,1H3
• InChIKey: KNDBMWQPGMKUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1,3-benzoxadiazol-5-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(2,1,3-benzoxadiazol-5-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-(Benzo[c][1,2,5]oxadiazol-5-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; Benzo[c][1,2,5]oxadiazol-5-yl-5-boronic acid MIDA ester; 5-Benzofurazanboronic acid MIDA ester

Database IDs

• MDL Number: MFCD17677354
• PubChem SID: 162237818
• PubChem CID: 71311001

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7963659
• LogD (pH = 7.4): 1.8008426
• Log P: 1.8009
• Molar Refractivity: 61.8532 cm^3
• Polarizability: 26.545828 Å^3
• Polar Surface Area: 94.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-263 °C

Safety Information

• German water hazard class: nwg
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C11H10BN3O5

DETAILS

Sigma Aldrich - 723711

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