4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-N'-hydroxybenzene-1-carboximidamide

• ChemBase编号: 239609
• 分子式: C13H9ClF3N3O2
• 平均质量: 331.6776696
• 单一同位素质量: 331.03353888
• SMILES: C(c1cc(c(nc1)Oc1ccc(/C(=N/O)/N)cc1)Cl)(F)(F)F
• Canonical SMILES: O/N=C(/c1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)\N
• InChI: InChI=1S/C13H9ClF3N3O2/c14-10-5-8(13(15,16)17)6-19-12(10)22-9-3-1-7(2-4-9)11(18)20-21/h1-6,21H,(H2,18,20)
• InChIKey: OGVFGAOLPIYKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-N'-hydroxybenzene-1-carboximidamide
• IUPAC传统名: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-N'-hydroxybenzenecarboximidamide
• 别名: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-N'-hydroxybenzene-1-carboximidamide

登记号

• MDL号: MFCD00107676
• PubChem SID: 164295519
• PubChem CID: 9580891

理论计算性质

• Acid pKa: 8.653973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0926385
• LogD (pH = 7.4): 3.2177017
• Log P: 3.249498
• 摩尔折射率: 74.2561 cm^3
• 极化性: 27.362776 Å^3
• 极化表面积: 80.73 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

• 疏水性(logP): 3.167

产品相关信息

• 纯度: 95%