methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butanoate

• ChemBase编号: 41020
• 分子式: C11H12ClF3N2O2
• 平均质量: 296.6733896
• 单一同位素质量: 296.05393997
• SMILES: c1(cc(c(nc1)NCCCC(=O)OC)Cl)C(F)(F)F
• Canonical SMILES: COC(=O)CCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N2O2/c1-19-9(18)3-2-4-16-10-8(12)5-7(6-17-10)11(13,14)15/h5-6H,2-4H2,1H3,(H,16,17)
• InChIKey: BWMGEOWYULCWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butanoate
• IUPAC传统名: methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butanoate
• 别名: Methyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-ylamino]butyrate; Methyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-ylamino]butanoate; Methyl 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}butanoate

登记号

• CAS号: 332361-10-1
• MDL号: MFCD00172609
• PubChem SID: 162045783
• PubChem CID: 2775342

理论计算性质

• Acid pKa: 19.27843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4471593
• LogD (pH = 7.4): 2.4541633
• Log P: 2.4542534
• 摩尔折射率: 65.495 cm^3
• 极化性: 23.831676 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 46 - 48 °C; 46-48°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%