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

• ChemBase ID: 139826
• Molecular Formular: C13H16BNO4
• Molecular Mass: 261.08144
• Monoisotopic Mass: 261.1172384
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)CCc1ccccc1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C13H16BNO4/c1-15-9-12(16)18-14(19-13(17)10-15)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: AVFZQTFWXBUICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15144791
• PubChem SID: 162234074
• PubChem CID: 71310356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.519403
• LogD (pH = 7.4): 2.5270023
• Log P: 2.5271
• Molar Refractivity: 65.3784 cm^3
• Polarizability: 27.463673 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-185 °C

Safety Information

• German water hazard class: 1

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H16BNO4

DETAILS

Sigma Aldrich - 709816

Packaging
1, 5 g in glass bottle
Application
Representative Applications of MIDA boronates