N-(prop-2-yn-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase编号: 136146
• 分子式: C16H20BNO3
• 平均质量: 285.1459
• 单一同位素质量: 285.15362391
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)NCC#C
• Canonical SMILES: C#CCNC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H20BNO3/c1-6-11-18-14(19)12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17/h1,7-10H,11H2,2-5H3,(H,18,19)
• InChIKey: BUZIZNWTLHGQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-yn-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC传统名: N-(prop-2-yn-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• 别名: N-(2-丙炔基)-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)苯甲酰胺; [4-(丙-2-炔基胺-1-羰基)苯基]硼酸频哪醇酯; 4-(2-丙炔基氨基甲酰)苯基硼酸频哪醇酯; 4-(炔丙基胺羰基)苯硼酸频哪醇酯; N-(2-Propynyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; [4-(Prop-2-ynylamine-1-carbonyl)phenyl]boronic acid pinacol ester; 4-(2-Propynylcarbamoyl)phenylboronic acid pinacol ester; N-(1-Propyn-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4-(Propargylaminocarbonyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 1218790-49-8
• MDL号: MFCD11113041
• PubChem SID: 162230417
• PubChem CID: 46739749

理论计算性质

• Acid pKa: 14.1568575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0718
• LogD (pH = 7.4): 3.0718
• Log P: 3.0718
• 摩尔折射率: 77.2684 cm^3
• 极化性: 31.256521 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C16H20BNO3