5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazole-3-carbohydrazide

• ChemBase编号: 39653
• 分子式: C11H11ClF3N5O2
• 平均质量: 337.6855496
• 单一同位素质量: 337.05533696
• SMILES: C1(=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F)C(=O)NN
• Canonical SMILES: NNC(=O)C1=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H11ClF3N5O2/c12-7-1-5(11(13,14)15)3-17-9(7)18-4-6-2-8(20-22-6)10(21)19-16/h1,3,6H,2,4,16H2,(H,17,18)(H,19,21)
• InChIKey: XSXVLPQGBWGWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazole-3-carbohydrazide
• IUPAC传统名: 5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazole-3-carbohydrazide
• 别名: 5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amin o}methyl)-4,5-dihydro-3-isoxazolecarbohydrazide; 5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarbohydrazide; 5-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]methyl-4,5-dihydroisoxazole-3-carbohydrazide 97%

登记号

• MDL号: MFCD00202621
• PubChem SID: 161002960
• PubChem CID: 2773870

理论计算性质

• Acid pKa: 10.949893
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4721403
• LogD (pH = 7.4): 1.4809563
• Log P: 1.4811822
• 摩尔折射率: 73.6284 cm^3
• 极化性: 26.52946 Å^3
• 极化表面积: 101.63 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

• 熔点: 173 - 175 °C; 173-175°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%