2-(pyridin-3-ylformamido)ethyl acetate

• ChemBase编号: 105296
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: CC(=O)OCCNC(=O)c1cccnc1
• Canonical SMILES: CC(=O)OCCNC(=O)c1cccnc1
• InChI: InChI=1S/C10H12N2O3/c1-8(13)15-6-5-12-10(14)9-3-2-4-11-7-9/h2-4,7H,5-6H2,1H3,(H,12,14)
• InChIKey: JQICNNKLTFYSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-ylformamido)ethyl acetate
• IUPAC传统名: 2-(pyridin-3-ylformamido)ethyl acetate
• 别名: N-[2-(Acetoxy)ethyl]-3-pyridinecarboxamide; SG-209; Nicorandil Analog; SG-209; N-(2-(ACETOXY)ETHYL)-3-PYRIDINECARBOXAMIDE

登记号

• CAS号: 83440-03-3
• MDL号: MFCD00181603
• PubChem SID: 162092303; 24724616
• PubChem CID: 134230

理论计算性质

• Acid pKa: 13.81552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4241839
• LogD (pH = 7.4): -0.41915163
• Log P: -0.41908684
• 摩尔折射率: 53.32 cm^3
• 极化性: 20.452047 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble ~24 mg/mL; H2O: insoluble
• 外观: tan solid

安全信息

• 保存条件: 2-8°C, Desiccate; desiccated; protect from light
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 生物活性机理: Potassium channel opener

产品相关信息

• 纯度: ≥98% (HPLC)
• 简要说明: air sensitive
• 应用领域: Cardiant
• Empirical Formula (Hill Notation): C10H12N2O3

详细说明

MP Biomedicals - 02159681

An analog of nicorandil that acts as a nitrate-free vasodilator through activation of potassium channels.

Sigma Aldrich - S6193

Biochem/physiol Actions
Potassium channel activator; analog of nicorandil; nitrate-free coronary vasodilator