N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 88889
• 分子式: C13H19BN2O3
• 平均质量: 262.11256
• 单一同位素质量: 262.14887288
• SMILES: O1B(c2cnc(cc2)C(=O)NC)OC(C1(C)C)(C)C
• Canonical SMILES: CNC(=O)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-6-7-10(16-8-9)11(17)15-5/h6-8H,1-5H3,(H,15,17)
• InChIKey: LUMBLRWRRONQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
• 别名: 2-(甲基胺基甲酰基)吡啶-5-硼酸频哪酯; 2-(Methylcarbamoyl)pyridine-5-boronic acid, pinacol ester; 6-[(Methylamino)carbonyl]pyridine-3-boronic acid, pinacol ester; N-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide; 6-(Methylcarbamoyl)pyridine-3-boronic acid, pinacol ester; 2-(Methylaminocarbonyl)pyridine-5-boronic acid pinacol ester; 2-(Methylcarbamoyl)pyridine-5-boronic acid pinacol ester

登记号

• CAS号: 945863-21-8
• MDL号: MFCD08458483
• PubChem SID: 162075786
• PubChem CID: 44119560

理论计算性质

• Acid pKa: 13.906903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8851987
• LogD (pH = 7.4): 1.8851999
• Log P: 1.8852
• 摩尔折射率: 67.1593 cm^3
• 极化性: 27.792768 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: 96%