2-(propan-2-yloxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 23726
• Molecular Formular: C14H22BNO3
• Molecular Mass: 263.14038
• Monoisotopic Mass: 263.16927397
• SMILES: c1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)OC(C)C
• Canonical SMILES: CC(Oc1ncccc1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H22BNO3/c1-10(2)17-12-11(8-7-9-16-12)15-18-13(3,4)14(5,6)19-15/h7-10H,1-6H3
• InChIKey: DLFPLUKZBSELRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-isopropoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Isopropoxy-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 2-Isopropoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Isopropoxypyridine-3-boronic acid pinacol ester; 2-Isopropoxy-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 2-异丙氧基吡啶-3-硼酸频哪酯

Database IDs

• CAS Number: 848243-25-4
• MDL Number: MFCD07366722
• PubChem SID: 160987033
• PubChem CID: 17750192

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7899086
• LogD (pH = 7.4): 3.7899988
• Log P: 3.79
• Molar Refractivity: 69.5003 cm^3
• Polarizability: 29.307514 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C14H22BNO3

DETAILS

Sigma Aldrich - ADE000309

Other Notes
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