2-{3-[2-amino-5-(trifluoromethyl)pyridin-3-yl]prop-2-yn-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 51026
• 分子式: C17H10F3N3O2
• 平均质量: 345.2754096
• 单一同位素质量: 345.07251124
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC#Cc1c(ncc(C(F)(F)F)c1)N
• Canonical SMILES: Nc1ncc(cc1C#CCN1C(=O)c2c(C1=O)cccc2)C(F)(F)F
• InChI: InChI=1S/C17H10F3N3O2/c18-17(19,20)11-8-10(14(21)22-9-11)4-3-7-23-15(24)12-5-1-2-6-13(12)16(23)25/h1-2,5-6,8-9H,7H2,(H2,21,22)
• InChIKey: XGNIRVNYMUNFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-amino-5-(trifluoromethyl)pyridin-3-yl]prop-2-yn-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{3-[2-amino-5-(trifluoromethyl)pyridin-3-yl]prop-2-yn-1-yl}isoindole-1,3-dione
• 别名: 2-{3-[2-Amino-5-(trifluoromethyl)-3-pyridinyl]-2-propynyl}-1H-isoindole-1,3(2H)-dione

登记号

• CAS号: 1221792-28-4
• MDL号: MFCD14584841
• PubChem SID: 162055789
• PubChem CID: 50853269

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.472647
• LogD (pH = 7.4): 2.540186
• Log P: 2.5411239
• 摩尔折射率: 83.2867 cm^3
• 极化性: 29.610044 Å^3
• 极化表面积: 76.29 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

• 熔点: 186 - 188 °C; 186-188°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%