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

• ChemBase ID: 88889
• Molecular Formular: C13H19BN2O3
• Molecular Mass: 262.11256
• Monoisotopic Mass: 262.14887288
• SMILES: O1B(c2cnc(cc2)C(=O)NC)OC(C1(C)C)(C)C
• Canonical SMILES: CNC(=O)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-6-7-10(16-8-9)11(17)15-5/h6-8H,1-5H3,(H,15,17)
• InChIKey: LUMBLRWRRONQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
• Synonyms: 2-(Methylcarbamoyl)pyridine-5-boronic acid, pinacol ester; 6-[(Methylamino)carbonyl]pyridine-3-boronic acid, pinacol ester; N-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide; 6-(Methylcarbamoyl)pyridine-3-boronic acid, pinacol ester; 2-(Methylaminocarbonyl)pyridine-5-boronic acid pinacol ester; 2-(Methylcarbamoyl)pyridine-5-boronic acid pinacol ester; 2-(甲基胺基甲酰基)吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 945863-21-8
• MDL Number: MFCD08458483
• PubChem SID: 162075786
• PubChem CID: 44119560

CALCULATED PROPERTIES

• Acid pKa: 13.906903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8851987
• LogD (pH = 7.4): 1.8851999
• Log P: 1.8852
• Molar Refractivity: 67.1593 cm^3
• Polarizability: 27.792768 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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-P501

Product Information

• Purity: 96%