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

• ChemBase编号: 16970
• 分子式: C11H11F3N4O3
• 平均质量: 304.2252496
• 单一同位素质量: 304.07832489
• SMILES: c1(c2cccnc2)nc(on1)C(C)N.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CC(c1onc(n1)c1cccnc1)N
• InChI: InChI=1S/C9H10N4O.C2HF3O2/c1-6(10)9-12-8(13-14-9)7-3-2-4-11-5-7;3-2(4,5)1(6)7/h2-6H,10H2,1H3;(H,6,7)
• InChIKey: KVTYFYILFBIUOX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 876710-85-9
• MDL号: MFCD13193931
• PubChem SID: 160980277
• PubChem CID: 53398983

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0973263
• LogD (pH = 7.4): 0.46551505
• Log P: 0.7382148
• 摩尔折射率: 62.2226 cm^3
• 极化性: 20.03224 Å^3
• 极化表面积: 77.83 Å^2
• 可自由旋转的化学键: 3
• 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 - CBR01070

Other Notes
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