2-cyclohexyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 142959
• Molecular Formular: C11H18BNO4
• Molecular Mass: 239.07592
• Monoisotopic Mass: 239.13288846
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)C1CCCCC1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)C1CCCCC1
• InChI: InChI=1S/C11H18BNO4/c1-13-7-10(14)16-12(17-11(15)8-13)9-5-3-2-4-6-9/h9H,2-8H2,1H3
• InChIKey: SLUNFPHQHGXTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-cyclohexyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: Cyclohexylboronic acid MIDA ester; 环己基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1104637-39-9
• MDL Number: MFCD15144796
• PubChem SID: 162237185
• PubChem CID: 71310834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.286876
• LogD (pH = 7.4): 2.2930212
• Log P: 2.2931
• Molar Refractivity: 56.788 cm^3
• Polarizability: 24.60599 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-215 °C

Safety Information

• German water hazard class: 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H18BNO4

DETAILS

Sigma Aldrich - 710032

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