2,2-dimethyl-N-(pyridin-3-yl)propanamide

• ChemBase编号: 16197
• 分子式: C10H14N2O
• 平均质量: 178.23096
• 单一同位素质量: 178.11061308
• SMILES: C(=O)(C(C)(C)C)Nc1cnccc1
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccnc1
• InChI: InChI=1S/C10H14N2O/c1-10(2,3)9(13)12-8-5-4-6-11-7-8/h4-7H,1-3H3,(H,12,13)
• InChIKey: VQXVCVTZSTYIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(pyridin-3-yl)propanamide
• 别名: 2,2-二甲基-N-(3-吡啶基)丙酰胺; 2,2-Dimethyl-N-pyridin-3-yl-propionamide; 3-(Pivaloylamino)pyridine; 2,2-Dimethyl-N-(3-pyridyl)propionamide; 2,2-Dimethyl-N-pyridin-3-yl-propionamide; 2,2-Dimehtyl-N-pyridin-3-yl-propionamide

登记号

• CAS号: 70298-88-3
• MDL号: MFCD00996243
• PubChem SID: 160979504
• PubChem CID: 4655044

理论计算性质

• Acid pKa: 12.508811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7643287
• LogD (pH = 7.4): 1.7924435
• Log P: 1.7928202
• 摩尔折射率: 52.4665 cm^3
• 极化性: 19.831778 Å^3
• 极化表面积: 41.99 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: 129-131°C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: X
• 危险公开号: 22-36/37
• 安全公开号: 26-36
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS危险声明: H301-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P321-P405-P501A

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C10H14N2O

详细说明

Sigma Aldrich - ADE001300

Other Notes
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