N-ethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

• ChemBase ID: 298526
• Molecular Formular: C14H21BN2O3
• Molecular Mass: 276.13914
• Monoisotopic Mass: 276.16452294
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BN2O3/c1-6-16-12(18)11-8-7-10(9-17-11)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3,(H,16,18)
• InChIKey: TVMRHMZREIYXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-ethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
• Synonyms: 2-(Ethylaminocarbonyl)pyridine-5-boronic acid pinacol ester; 2-(Ethylcarbamoyl)pyridine-5-boronic acid pinacol ester; 2-(乙基胺基甲酰基)吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1006876-28-3
• MDL Number: MFCD13191367
• PubChem SID: 180684057
• PubChem CID: 59868917

CALCULATED PROPERTIES

• Acid pKa: 14.013674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2276988
• LogD (pH = 7.4): 2.2277
• Log P: 2.2277
• Molar Refractivity: 71.9079 cm^3
• Polarizability: 29.63055 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 96%