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

• ChemBase ID: 296575
• Molecular Formular: C18H22BNO4
• Molecular Mass: 327.18258
• Monoisotopic Mass: 327.16418859
• 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/C18H22BNO4/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/h5-11H,12H2,1-4H3,(H,20,21)
• InChIKey: CWNRULQRLNZAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 3-(Furfurylaminocarbonyl)phenylboronic acid pinacol ester; N-Furfuryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(Furfurylaminocarbonyl)benzeneboronic acid pinacol ester; 3-(糠基氨基碳酰)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09266173
• PubChem SID: 180682106
• PubChem CID: 46739035

CALCULATED PROPERTIES

• Acid pKa: 14.250873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.523
• LogD (pH = 7.4): 3.523
• Log P: 3.523
• Molar Refractivity: 86.6917 cm^3
• Polarizability: 35.13047 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%