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

• ChemBase ID: 141658
• Molecular Formular: C12H14BNO4
• Molecular Mass: 247.05486
• Monoisotopic Mass: 247.10158833
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)Cc1ccccc1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C12H14BNO4/c1-14-8-11(15)17-13(18-12(16)9-14)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
• InChIKey: JCSSTJJRXLARRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: Benzylboronic acid MIDA ester; 苄基硼酸甲基亚氨基二乙酸酯

Database IDs

• MDL Number: MFCD11215244
• PubChem SID: 162235892
• PubChem CID: 71310673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.122633
• LogD (pH = 7.4): 2.1306963
• Log P: 2.1308
• Molar Refractivity: 60.7774 cm^3
• Polarizability: 25.700928 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-252 °C

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H14BNO4

DETAILS

Sigma Aldrich - 701114

Packaging
1, 5 g in glass bottle
Application
Representative Applications of MIDA boronates