2-(benzyloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 81245
• Molecular Formular: C18H22BNO3
• Molecular Mass: 311.18318
• Monoisotopic Mass: 311.16927397
• SMILES: O1B(c2ccc(nc2)OCc2ccccc2)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)OCc1ccccc1
• InChI: InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(20-12-15)21-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
• InChIKey: MXNLRVZITPPZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(benzyloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Benzyloxypyridine-5-boronic acid, pinacol ester; 2-Benzyloxy-5-pyridineboronic acid pinacol ester; 2-(Benzyloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Benzyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-Benzyloxypyridine-3-boronic acid pinacol ester; 2-(苄氧基)-5-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)吡啶; 2-苄氧基-5-吡啶硼酸频哪醇酯; 6-苄氧基吡啶-3-硼酸频哪酯

Database IDs

• CAS Number: 832735-54-3
• MDL Number: MFCD06798263
• PubChem SID: 162068364
• PubChem CID: 17750217

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8109436
• LogD (pH = 7.4): 4.8109994
• Log P: 4.811
• Molar Refractivity: 84.9455 cm^3
• Polarizability: 35.21861 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C; 141-145 °C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C18H22BNO3

DETAILS

Sigma Aldrich - 715484

Packaging
1 g in glass bottle