4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 40792
• 分子式: C13H11Cl2F3N4O2
• 平均质量: 383.1532496
• 单一同位素质量: 382.02111563
• SMILES: n1(c(=O)c(c(cn1)N(CCO)C)Cl)c1ncc(cc1Cl)C(F)(F)F
• Canonical SMILES: OCCN(c1cnn(c(=O)c1Cl)c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C13H11Cl2F3N4O2/c1-21(2-3-23)9-6-20-22(12(24)10(9)15)11-8(14)4-7(5-19-11)13(16,17)18/h4-6,23H,2-3H2,1H3
• InChIKey: VEGZQRFQYOFODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-one
• 别名: 4-Chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-[(2-hydroxyethyl)methylamino]-3(2H)-pyridazinone 97%; 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[(2-hydroxyethyl)(methyl)amino]-3(2H)-pyridazinone; 4-Chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridin yl]-5-[(2-hydroxyethyl)(methyl)amino]-3(2H)-pyrida

登记号

• MDL号: MFCD00793844
• PubChem SID: 162045555
• PubChem CID: 1471393

理论计算性质

• Acid pKa: 15.579678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0895846
• LogD (pH = 7.4): 2.0896459
• Log P: 2.0896468
• 摩尔折射率: 84.3481 cm^3
• 极化性: 30.327988 Å^3
• 极化表面积: 69.03 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: 149 - 151 °C; 149-151°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%