2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine; trifluoroacetic acid

• ChemBase编号: 38143
• 分子式: C11H11F3N4O3
• 平均质量: 304.2252496
• 单一同位素质量: 304.07832489
• SMILES: o1c(CCN)nc(n1)c1cccnc1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C9H10N4O.C2HF3O2/c10-4-3-8-12-9(13-14-8)7-2-1-5-11-6-7;3-2(4,5)1(6)7/h1-2,5-6H,3-4,10H2;(H,6,7)
• InChIKey: MTBZMBJODDSYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine; trifluoroacetic acid
• IUPAC传统名: 2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine; trifluoroacetic acid
• 别名: [2-(3-Pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-amine trifluoroacetate; 2-(3-Pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethanamine trifluoroacetate salt

登记号

• MDL号: MFCD12028447
• PubChem SID: 161001450
• PubChem CID: 46737065

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6847632
• LogD (pH = 7.4): -1.3597536
• Log P: 0.40449932
• 摩尔折射率: 62.4281 cm^3
• 极化性: 19.95539 Å^3
• 极化表面积: 77.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C11H11F3N4O3

详细说明

Sigma Aldrich - CBR01075

Other Notes
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