N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide

• ChemBase编号: 77972
• 分子式: C13H19BN2O3
• 平均质量: 262.11256
• 单一同位素质量: 262.14887288
• SMILES: n1cc(ccc1NC(=O)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O3/c1-9(17)16-11-7-6-10(8-15-11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H,15,16,17)
• InChIKey: YCWPTBAHVWJMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide
• IUPAC传统名: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide
• 别名: 2-乙酰氨基吡啶-5-硼酸频哪醇酯; 2-Acetamidopyridine-5-boronic acid, pinacol ester; N-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]acetamide; 2-Acetamidopyridine-5-boronic acid pinacol ester; 6-(Acetylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(Acetylamino)pyridine-3-boronic acid, pinacol ester; 6-Acetamidopyridine-3-boronic acid, pinacol ester; N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide

登记号

• CAS号: 904326-87-0
• MDL号: MFCD08690229
• PubChem SID: 162042811; 24885786
• PubChem CID: 17750202

理论计算性质

• Acid pKa: 11.918823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6116638
• LogD (pH = 7.4): 2.6125753
• Log P: 2.6126
• 摩尔折射率: 68.7327 cm^3
• 极化性: 27.991388 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

理化性质

• 熔点: 107 - 109°C; 130-134 °C
• 疏水性(logP): 2.02

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%
• Empirical Formula (Hill Notation): C13H19BN2O3

详细说明

Sigma Aldrich - 683892

包装
1 g in glass bottle
250 mg in glass bottle