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

• ChemBase编号: 144291
• 分子式: C11H11F3N4O3
• 平均质量: 304.2252496
• 单一同位素质量: 304.07832489
• SMILES: c1ccnc(c1)c1nc(on1)CCN.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C9H10N4O.C2HF3O2/c10-5-4-8-12-9(13-14-8)7-3-1-2-6-11-7;3-2(4,5)1(6)7/h1-3,6H,4-5,10H2;(H,6,7)
• InChIKey: PJRRDXPSOGXWIL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13193926
• PubChem SID: 162238506
• PubChem CID: 53398986

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.290292
• LogD (pH = 7.4): -0.9667531
• Log P: 0.79161245
• 摩尔折射率: 62.0561 cm^3
• 极化性: 19.963417 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

产品相关信息

• Empirical Formula (Hill Notation): C11H11F3N4O3

详细说明

Sigma Aldrich - CBR01073

Other Notes
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