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

• ChemBase ID: 142576
• Molecular Formular: C18H22BNO4
• Molecular Mass: 327.18258
• Monoisotopic Mass: 327.16418859
• 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/C18H22BNO4/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/h5-11H,12H2,1-4H3,(H,20,21)
• InChIKey: ZNYVQYJVECCENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1073353-59-9
• MDL Number: MFCD09266168
• PubChem SID: 162236803
• PubChem CID: 46739034

CALCULATED PROPERTIES

• Acid pKa: 14.0706
• 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: 35.13129 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111°C; 107-113 °C

Safety Information

• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H22BNO4

DETAILS

Sigma Aldrich - 706183

Packaging
1, 5 g in glass bottle