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

• ChemBase ID: 141628
• Molecular Formular: C10H10BClN2O4
• Molecular Mass: 268.4614
• Monoisotopic Mass: 268.04221489
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc(nc1)Cl
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccc(nc1)Cl
• InChI: InChI=1S/C10H10BClN2O4/c1-14-5-9(15)17-11(18-10(16)6-14)7-2-3-8(12)13-4-7/h2-4H,5-6H2,1H3
• InChIKey: PVUDAIRKNDZTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-(6-Chloro-3-pyridinyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 6-Chloro-3-pyridineboronic acid MIDA ester; 2-Chloropyridine-5-boronic acid MIDA ester; 6-Chloro-3-pyridinylboronic acid MIDA ester; 2-氯吡啶-5-硼酸甲基亚氨基二乙酸酯; 6-氯-3-吡啶硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1257642-71-9
• MDL Number: MFCD11215241
• PubChem SID: 162235862
• PubChem CID: 71310667

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7476128
• LogD (pH = 7.4): 1.7518457
• Log P: 1.7519
• Molar Refractivity: 59.4856 cm^3
• Polarizability: 24.981619 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-226 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10BClN2O4

DETAILS

Sigma Aldrich - 700908

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