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

• ChemBase编号: 39651
• 分子式: C11H9ClF3N3O3
• 平均质量: 323.6556696
• 单一同位素质量: 323.0284535
• SMILES: C1(=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C1=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N3O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6-2-8(10(19)20)18-21-6/h1,3,6H,2,4H2,(H,16,17)(H,19,20)
• InChIKey: XEUXXUZFASVGLQ-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-carboxylic acid
• IUPAC传统名: 5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
• 别名: 5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amin o}methyl)-4,5-dihydro-3-isoxazolecarboxylic acid; 5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarboxylic acid; 5-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]methyl-4,5-dihydroisoxazole-3-carboxylic acid

登记号

• MDL号: MFCD00202620
• PubChem SID: 161002958
• PubChem CID: 2773871

理论计算性质

• Acid pKa: 2.8907082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.121269286
• LogD (pH = 7.4): -0.88931173
• Log P: 1.5846603
• 摩尔折射率: 67.3221 cm^3
• 极化性: 24.505243 Å^3
• 极化表面积: 83.81 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: 161 - 163 °C; 161-163°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%