2-[(E)-2-cyclohexylethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 142386
• Molecular Formular: C13H20BNO4
• Molecular Mass: 265.1132
• Monoisotopic Mass: 265.14853853
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)/C=C/C1CCCCC1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)/C=C/C1CCCCC1
• InChI: InChI=1S/C13H20BNO4/c1-15-9-12(16)18-14(19-13(17)10-15)8-7-11-5-3-2-4-6-11/h7-8,11H,2-6,9-10H2,1H3/b8-7+
• InChIKey: YMOUBCDQXLQEBP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-cyclohexylethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-[(E)-2-cyclohexylethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: trans-(2-Cyclohexylvinyl)boronic acid MIDA ester; 反式-(2-环己基乙烯基)硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1152427-99-0
• MDL Number: MFCD11215251
• PubChem SID: 162236616
• PubChem CID: 71310725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8479295
• LogD (pH = 7.4): 2.856786
• Log P: 2.8569
• Molar Refractivity: 66.6083 cm^3
• Polarizability: 28.029732 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-223 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H20BNO4

DETAILS

Sigma Aldrich - 703710

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