2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 16267
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: n1c(c(ccc1)B1OC(C(O1)(C)C)(C)C)OC
• Canonical SMILES: COc1ncccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-7-6-8-14-10(9)15-5/h6-8H,1-5H3
• InChIKey: JEJYNUCGRAHMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Methoxy-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 2-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Methoxypyridine-3-boronic acid pinacol ester; 2-METHOXYPYRIDINE-3-BORONIC ACID PINACOL ESTER; 2-Methoxy-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 2-甲氧基吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 532391-31-4; 163105-90-6
• MDL Number: MFCD05663507
• PubChem SID: 160979574
• PubChem CID: 17750166

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0342937
• LogD (pH = 7.4): 3.0343986
• Log P: 3.0344
• Molar Refractivity: 60.3329 cm^3
• Polarizability: 25.62602 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59.8-60.7°C

Safety Information

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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H18BNO3

DETAILS

Sigma Aldrich - ADE000262

Other Notes
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