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

• ChemBase ID: 144541
• Molecular Formular: C9H10BNO5
• Molecular Mass: 222.9904
• Monoisotopic Mass: 223.06520283
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccoc1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cocc1
• InChI: InChI=1S/C9H10BNO5/c1-11-4-8(12)15-10(16-9(13)5-11)7-2-3-14-6-7/h2-3,6H,4-5H2,1H3
• InChIKey: FKZKTGSSMZITRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: Furan-3-boronic acid MIDA ester

Database IDs

• PubChem SID: 162238753
• PubChem CID: 71311096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3557483
• LogD (pH = 7.4): 1.3592551
• Log P: 1.3593
• Molar Refractivity: 48.2898 cm^3
• Polarizability: 20.809124 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10BNO5

DETAILS

Sigma Aldrich - 748641

Packaging
1, 5 g in glass bottle