N-(oxan-4-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 804004
• Molecular Formular: C18H26BNO4
• Molecular Mass: 331.21434
• Monoisotopic Mass: 331.19548872
• SMILES: c1(ccc(cc1)B1OC(C(O1)(C)C)(C)C)C(=O)NC1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NC1CCOCC1
• InChI: InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-7-5-13(6-8-14)16(21)20-15-9-11-22-12-10-15/h5-8,15H,9-12H2,1-4H3,(H,20,21)
• InChIKey: AAMXFCZFHXOARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(oxan-4-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-(TETRAHYDRO-2H-PYRAN-4-YL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZAMIDE

Database IDs

• CAS Number: 656239-37-1

CALCULATED PROPERTIES

• Acid pKa: 14.411834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6302
• LogD (pH = 7.4): 2.6302
• Log P: 2.6302
• Molar Refractivity: 88.1637 cm^3
• Polarizability: 36.00498 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%