6-methyl-2-(prop-1-yn-1-yl)-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 143232
• Molecular Formular: C8H10BNO4
• Molecular Mass: 194.9803
• Monoisotopic Mass: 195.07028821
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)C#CC
• Canonical SMILES: CC#CB1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C8H10BNO4/c1-3-4-9-13-7(11)5-10(2)6-8(12)14-9/h5-6H2,1-2H3
• InChIKey: YQENGIYROIWVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(prop-1-yn-1-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(prop-1-yn-1-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: Propynylboronic acid MIDA ester; 丙炔基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1104637-55-9
• MDL Number: MFCD16621500
• PubChem SID: 162237453
• PubChem CID: 46702191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3576777
• LogD (pH = 7.4): 1.3624389
• Log P: 1.3625
• Molar Refractivity: 42.7859 cm^3
• Polarizability: 18.747309 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-204 °C (D)

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H10BNO4

DETAILS

Sigma Aldrich - 723819

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