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

• ChemBase ID: 296561
• Molecular Formular: C18H26BNO4
• Molecular Mass: 331.21434
• Monoisotopic Mass: 331.19548872
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)NCC1CCCO1
• Canonical SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)NCC1CCCO1
• InChI: InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-8-5-7-13(11-14)16(21)20-12-15-9-6-10-22-15/h5,7-8,11,15H,6,9-10,12H2,1-4H3,(H,20,21)
• InChIKey: KHXJYLFLGVPADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 3-(Tetrahydrofurfurylaminocarbonyl)phenylboronic acid pinacol ester; N-Tetrahydrofurfuryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(Tetrahydrofurfurylaminocarbonyl)benzeneboronic acid pinacol ester; 3-(四氢糠氨基羰酯)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09266189
• PubChem SID: 180682092
• PubChem CID: 46739045

CALCULATED PROPERTIES

• Acid pKa: 14.462798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0293999
• LogD (pH = 7.4): 3.0293999
• Log P: 3.0294
• Molar Refractivity: 87.9429 cm^3
• Polarizability: 36.00417 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%