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

• ChemBase ID: 290265
• Molecular Formular: C16H25BN2O3
• Molecular Mass: 304.1923
• Monoisotopic Mass: 304.19582307
• SMILES: O=C(NC(C)(C)C)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: O=C(c1cncc(c1)B1OC(C(O1)(C)C)(C)C)NC(C)(C)C
• InChI: InChI=1S/C16H25BN2O3/c1-14(2,3)19-13(20)11-8-12(10-18-9-11)17-21-15(4,5)16(6,7)22-17/h8-10H,1-7H3,(H,19,20)
• InChIKey: POBNCDYVYRUCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-tert-butyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
• Synonyms: N-(tert-Butyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinamide

Database IDs

• CAS Number: 1218790-03-4
• PubChem SID: 180675796
• PubChem CID: 53217155

CALCULATED PROPERTIES

• Acid pKa: 13.6305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3196032
• LogD (pH = 7.4): 2.319896
• Log P: 2.3199
• Molar Refractivity: 81.3369 cm^3
• Polarizability: 33.303406 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%