2-chloro-N-(2-hydroxypyridin-3-yl)acetamide

• ChemBase编号: 44917
• 分子式: C7H7ClN2O2
• 平均质量: 186.59568
• 单一同位素质量: 186.01960515
• SMILES: c1cnc(c(c1)NC(=O)CCl)O
• Canonical SMILES: Oc1ncccc1NC(=O)CCl
• InChI: InChI=1S/C7H7ClN2O2/c8-4-6(11)10-5-2-1-3-9-7(5)12/h1-3H,4H2,(H,9,12)(H,10,11)
• InChIKey: OBGNCSFDHPHPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-hydroxypyridin-3-yl)acetamide
• IUPAC传统名: 2-chloro-N-(2-hydroxypyridin-3-yl)acetamide
• 别名: 2-Chloro-N-(2-hydroxypyridin-3-yl)acetamide; 2-Chloro-N-(2-hydroxypyridin-3-yl)acetamide

登记号

• MDL号: MFCD12922757
• PubChem SID: 162049680
• PubChem CID: 13901736

理论计算性质

• Acid pKa: 10.502696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8214273
• LogD (pH = 7.4): 0.82118297
• Log P: 0.8215198
• 摩尔折射率: 45.8117 cm^3
• 极化性: 16.855637 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
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H7ClN2O2

详细说明

Sigma Aldrich - ADE000691

Other Notes
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