N-[(pyridin-2-yl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 811915
• Molecular Formular: C19H23BN2O3
• Molecular Mass: 338.20852
• Monoisotopic Mass: 338.18017301
• SMILES: c1(ccc(cc1)B1OC(C(O1)(C)C)(C)C)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C19H23BN2O3/c1-18(2)19(3,4)25-20(24-18)15-10-8-14(9-11-15)17(23)22-13-16-7-5-6-12-21-16/h5-12H,13H2,1-4H3,(H,22,23)
• InChIKey: JWYOIGKFLSJEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(pyridin-2-yl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-PYRIDIN-2-YLMETHYL-4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-BENZAMIDE

Database IDs

• CAS Number: 864754-23-4

CALCULATED PROPERTIES

• Acid pKa: 14.152346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3947406
• LogD (pH = 7.4): 3.412765
• Log P: 3.413
• Molar Refractivity: 91.6217 cm^3
• Polarizability: 37.364372 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%