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

• ChemBase ID: 296581
• Molecular Formular: C18H26BNO4
• Molecular Mass: 331.21434
• Monoisotopic Mass: 331.19548872
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)NCC1CCCO1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NCC1CCCO1
• InChI: InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-9-7-13(8-10-14)16(21)20-12-15-6-5-11-22-15/h7-10,15H,5-6,11-12H2,1-4H3,(H,20,21)
• InChIKey: ARPZLVWOFIPRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09266200
• PubChem SID: 180682112
• PubChem CID: 46739049

CALCULATED PROPERTIES

• Acid pKa: 14.282579
• 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: 36.00499 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%