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

• ChemBase编号: 41023
• 分子式: C11H11ClF3N3O2
• 平均质量: 309.6721496
• 单一同位素质量: 309.04918895
• SMILES: c1(cc(c(nc1)NCC1ON=C(C1)CO)Cl)C(F)(F)F
• Canonical SMILES: OCC1=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H11ClF3N3O2/c12-9-1-6(11(13,14)15)3-16-10(9)17-4-8-2-7(5-19)18-20-8/h1,3,8,19H,2,4-5H2,(H,16,17)
• InChIKey: OAOXQJDLFFGHPV-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-oxazol-3-yl]methanol
• IUPAC传统名: [5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazol-3-yl]methanol
• 别名: [5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolyl]methanol; [5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}methyl)-4,5-dihydro-3-isoxazolyl]methanol; 5-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]methyl-4,5-dihydro-3-(hydroxymethyl)isoxazole 97%

登记号

• MDL号: MFCD00202658
• PubChem SID: 162045786
• PubChem CID: 2773872

理论计算性质

• Acid pKa: 14.434862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8010298
• LogD (pH = 7.4): 1.807673
• Log P: 1.8077583
• 摩尔折射率: 67.2294 cm^3
• 极化性: 24.447355 Å^3
• 极化表面积: 66.74 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: 112 - 114 °C; 112-114°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%