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

• ChemBase ID: 141175
• Molecular Formular: C10H11BN2O4
• Molecular Mass: 234.01634
• Monoisotopic Mass: 234.08118724
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccncc1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccncc1
• InChI: InChI=1S/C10H11BN2O4/c1-13-6-9(14)16-11(17-10(15)7-13)8-2-4-12-5-3-8/h2-5H,6-7H2,1H3
• InChIKey: FVUPUWZQLRQASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyridin-4-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(pyridin-4-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 4-Pyridineboronic acid MIDA ester; 4-Pyridinylboronic acid MIDA ester; 4-吡啶硼酸 MIDA 酯; 4-吡啶基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1104636-72-7
• MDL Number: MFCD11215236
• PubChem SID: 162235410
• PubChem CID: 71310573

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.85827893
• LogD (pH = 7.4): 0.8631377
• Log P: 0.8632
• Molar Refractivity: 53.6195 cm^3
• Polarizability: 22.982815 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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): C10H11BN2O4

DETAILS

Sigma Aldrich - 699179

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