N-(5-chloropyridin-2-yl)-3-(hydroxymethyl)pyrazine-2-carboxamide

• ChemBase编号: 164584
• 分子式: C11H9ClN4O2
• 平均质量: 264.66776
• 单一同位素质量: 264.04140323
• SMILES: c1cnc(c(n1)C(=O)Nc1ncc(cc1)Cl)CO
• Canonical SMILES: OCc1nccnc1C(=O)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C11H9ClN4O2/c12-7-1-2-9(15-5-7)16-11(18)10-8(6-17)13-3-4-14-10/h1-5,17H,6H2,(H,15,16,18)
• InChIKey: QJFHWDHWEUEANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloropyridin-2-yl)-3-(hydroxymethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-(5-chloropyridin-2-yl)-3-(hydroxymethyl)pyrazine-2-carboxamide
• 别名: N-(5-Chloro-2-pyridinyl)-3-(hydroxymethyl)-2-pyrazinecarboxamide

登记号

• CAS号: 1122549-43-2
• PubChem SID: 162258719
• PubChem CID: 71314809

理论计算性质

• Acid pKa: 8.564442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.310223
• LogD (pH = 7.4): 0.28329873
• Log P: 0.310588
• 摩尔折射率: 66.1608 cm^3
• 极化性: 24.699612 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - C380660

Used in the preparation of Eszopiclone (E889150) impurity.

参考文献

• Sha, Y. et al.: Molecules 13, 1817(2008).