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

• ChemBase ID: 296358
• Molecular Formular: C18H22BNO3
• Molecular Mass: 311.18318
• Monoisotopic Mass: 311.16927397
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccnc1OCc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccnc1OCc1ccccc1
• InChI: InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-11-8-12-20-16(15)21-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3
• InChIKey: IFMSDMPTVPMGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(benzyloxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Benzyloxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Benzyloxypyridine-3-boronic acid pinacol ester; 2-BENZYLOXYPYRIDINE-3-BORONIC ACID PINACOL ESTER; 2-苄氧基吡啶-3-硼酸频哪酯

Database IDs

• CAS Number: 1073371-81-9
• MDL Number: MFCD06798265
• PubChem SID: 180681889
• PubChem CID: 44755162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8109126
• LogD (pH = 7.4): 4.810999
• Log P: 4.811
• Molar Refractivity: 84.9455 cm^3
• Polarizability: 35.22084 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 98%