N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(hydrazinecarbonyl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 40758
• 分子式: C12H9ClF3N5O3
• 平均质量: 363.6797696
• 单一同位素质量: 363.03460151
• SMILES: c1(c(noc1C)C(=O)NN)C(=O)Nc1ncc(cc1Cl)C(F)(F)F
• Canonical SMILES: NNC(=O)c1noc(c1C(=O)Nc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C12H9ClF3N5O3/c1-4-7(8(21-24-4)11(23)20-17)10(22)19-9-6(13)2-5(3-18-9)12(14,15)16/h2-3H,17H2,1H3,(H,20,23)(H,18,19,22)
• InChIKey: PWOINBCDSXSSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(hydrazinecarbonyl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(hydrazinecarbonyl)-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(hydrazinocarbonyl)-5-methyl-4-isoxazolecarboxamide; N-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(hy drazinocarbonyl)-5-methyl-4-isoxazolecarboxamide; N-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(hydrazinocarbonyl)-5-methylisoxazole-4-carboxamide 97%

登记号

• MDL号: MFCD00664740
• PubChem SID: 162045521
• PubChem CID: 2773876

理论计算性质

• Acid pKa: 7.249403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4204457
• LogD (pH = 7.4): 1.0746647
• Log P: 1.4279305
• 摩尔折射率: 80.3088 cm^3
• 极化性: 27.664051 Å^3
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 146 - 148 °C; 146-148°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%