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

• ChemBase ID: 141177
• Molecular Formular: C8H12BNO4
• Molecular Mass: 196.99618
• Monoisotopic Mass: 197.08593827
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)CC=C
• Canonical SMILES: C=CCB1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C8H12BNO4/c1-3-4-9-13-7(11)5-10(2)6-8(12)14-9/h3H,1,4-6H2,2H3
• InChIKey: RKMASTMFHKLQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(prop-2-en-1-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(prop-2-en-1-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-Allyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; Allylboronic acid MIDA ester; 2-烯丙基-6-甲基-1,3,6,2-二氧氮环戊硼烷-4,8-二酮; 烯丙基硼酸 MIDA 酯

Database IDs

• MDL Number: MFCD11215243
• PubChem SID: 162235412
• PubChem CID: 71310574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0865123
• LogD (pH = 7.4): 1.0946947
• Log P: 1.0948
• Molar Refractivity: 45.3275 cm^3
• Polarizability: 19.579477 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C8H12BNO4

DETAILS

Sigma Aldrich - 698709

Application
May contain up to 10 wt. % dimethyl sulfoxide.
Representative Applications of MIDA boronates
Packaging
1, 5, 25 g in glass bottle