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

• ChemBase ID: 143243
• Molecular Formular: C9H14BNO4
• Molecular Mass: 211.02276
• Monoisotopic Mass: 211.10158833
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)C1CCC1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)C1CCC1
• InChI: InChI=1S/C9H14BNO4/c1-11-5-8(12)14-10(7-3-2-4-7)15-9(13)6-11/h7H,2-6H2,1H3
• InChIKey: FRGMPYGRMJGPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-cyclobutyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: Cyclobutylboronic acid MIDA ester; 环丁基硼酸 MIDA 酯

Database IDs

• CAS Number: 1104637-37-7
• MDL Number: MFCD15144797
• PubChem SID: 162237464
• PubChem CID: 71310906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4942759
• LogD (pH = 7.4): 1.500421
• Log P: 1.5005
• Molar Refractivity: 47.586 cm^3
• Polarizability: 20.944246 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-191 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H14BNO4

DETAILS

Sigma Aldrich - 710040

Packaging
1, 5 g in glass bottle
Application
MIDA boronates as stable boronic acid surrogates for classically challenging cross-couplingsRepresentative Applications of MIDA boronates