N-(3-hydroxypyridin-4-yl)-2,2-dimethylpropanamide

• ChemBase编号: 23730
• 分子式: C10H14N2O2
• 平均质量: 194.23036
• 单一同位素质量: 194.1055277
• SMILES: c1cncc(c1NC(=O)C(C)(C)C)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccncc1O
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)9(14)12-7-4-5-11-6-8(7)13/h4-6,13H,1-3H3,(H,11,12,14)
• InChIKey: HZNFSZMIMUTCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(3-hydroxypyridin-4-yl)-2,2-dimethylpropanamide
• 别名: 3-羟基-4-(2,,2,2-三甲基乙酰胺)吡啶; N-(3-Hydroxy-pyridin-4-yl)-2,2-dimethyl-propionamide; N-(3-Hydroxypyridin-4-yl)pivalamide; 3-Hydroxy-4-(2,2,2-trimethylacetamido)pyridine; N-(3-Hydroxy-pyridin-4-yl)-2,2-dimethyl-propionamide

登记号

• CAS号: 169205-93-0
• MDL号: MFCD07776841
• PubChem SID: 160987037
• PubChem CID: 10035519

理论计算性质

• Acid pKa: 7.9878883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0019332
• LogD (pH = 7.4): 1.3702776
• Log P: 1.4892548
• 摩尔折射率: 54.4474 cm^3
• 极化性: 20.449976 Å^3
• 极化表面积: 62.22 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
• 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: false; 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-P501A

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C10H14N2O2

详细说明

Sigma Aldrich - ADE000316

Other Notes
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