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

• ChemBase ID: 815344
• Molecular Formular: C17H24BNO4
• Molecular Mass: 317.18776
• Monoisotopic Mass: 317.17983865
• SMILES: c1(ccc(cc1)B1OC(C(O1)(C)C)(C)C)C(=O)NC1COCC1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NC1COCC1
• InChI: InChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)13-7-5-12(6-8-13)15(20)19-14-9-10-21-11-14/h5-8,14H,9-11H2,1-4H3,(H,19,20)
• InChIKey: FRRGOVLRPIZXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(oxolan-3-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-(tetrahydrofuran-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5781
• Log P: 2.5781
• Molar Refractivity: 83.2983 cm^3
• Polarizability: 34.16584 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.381115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5781

PROPERTIES

Product Information

• Purity: 98%