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

• ChemBase ID: 298114
• Molecular Formular: C12H17BN2O3
• Molecular Mass: 248.08598
• Monoisotopic Mass: 248.13322281
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cnc1)C(=O)N
• Canonical SMILES: NC(=O)c1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BN2O3/c1-11(2)12(3,4)18-13(17-11)9-5-8(10(14)16)6-15-7-9/h5-7H,1-4H3,(H2,14,16)
• InChIKey: NJLZODHYCOZPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinamide; 5-Carbamoylpyridine-3-boronic acid pinacol ester; 5-氨基甲酰吡啶-3-硼酸频哪酯

Database IDs

• CAS Number: 1169402-51-0
• MDL Number: MFCD11878274
• PubChem SID: 180683645
• PubChem CID: 59023117

CALCULATED PROPERTIES

• Acid pKa: 12.937234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2392914
• LogD (pH = 7.4): 1.2395949
• Log P: 1.2396
• Molar Refractivity: 62.6346 cm^3
• Polarizability: 25.950964 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 2
• 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: 96%