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

• ChemBase ID: 143030
• Molecular Formular: C8H12BNO4
• Molecular Mass: 196.99618
• Monoisotopic Mass: 197.08593827
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)C(=C)C
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)C(=C)C
• InChI: InChI=1S/C8H12BNO4/c1-6(2)9-13-7(11)4-10(3)5-8(12)14-9/h1,4-5H2,2-3H3
• InChIKey: MZUQQYPADWTQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1104637-47-9
• MDL Number: MFCD15144774
• PubChem SID: 162237254
• PubChem CID: 46702193

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84852165
• LogD (pH = 7.4): 0.8556089
• Log P: 0.8557
• Molar Refractivity: 45.2791 cm^3
• Polarizability: 19.579477 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C8H12BNO4

DETAILS

Sigma Aldrich - 707252

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Stereoretentive Suzuki-Miyaura coupling1Suzuki Cross-Coupling with MIDA Boronates