N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 87742
• 分子式: C17H25BN2O4
• 平均质量: 332.2024
• 单一同位素质量: 332.19073769
• SMILES: O1B(c2ccc(cc2)NC(=O)N2CCOCC2)OC(C1(C)C)(C)C
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BN2O4/c1-16(2)17(3,4)24-18(23-16)13-5-7-14(8-6-13)19-15(21)20-9-11-22-12-10-20/h5-8H,9-12H2,1-4H3,(H,19,21)
• InChIKey: NPVFWSDIINWNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxamide
• 别名: 4-(4-吗啉基羰基氨基)苯硼酸频哪酯; 4-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}morpholine; 4-{[(Morpholin-4-yl)carbonyl]amino}benzeneboronic acid, pinacol ester 98%; N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine-4-carboxamide; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxamide; 4-(4-Morpholinylcarbonylamino)benzeneboronic acid pinacol ester

登记号

• CAS号: 874290-97-8
• MDL号: MFCD08689495
• PubChem SID: 162074782
• PubChem CID: 44119148

理论计算性质

• Acid pKa: 12.580878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1051
• LogD (pH = 7.4): 3.1050973
• Log P: 3.1051
• 摩尔折射率: 88.1207 cm^3
• 极化性: 35.51172 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 248-250°C; 248-250°C

安全信息

• 保存注意事项: Harmful/Irritant/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: X
• 危险公开号: 22
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS06
• GHS危险声明: H301
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A

产品相关信息

• 纯度: 98%