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

• ChemBase编号: 144290
• 分子式: C11H11F3N4O3
• 平均质量: 304.2252496
• 单一同位素质量: 304.07832489
• SMILES: CC(c1nc(no1)c1ccccn1)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC(c1onc(n1)c1ccccn1)N
• InChI: InChI=1S/C9H10N4O.C2HF3O2/c1-6(10)9-12-8(13-14-9)7-4-2-3-5-11-7;3-2(4,5)1(6)7/h2-6H,10H2,1H3;(H,6,7)
• InChIKey: JTVCXEWWZBWCLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13193930
• PubChem SID: 162238505
• PubChem CID: 53398982

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69717115
• LogD (pH = 7.4): 0.8562903
• Log P: 1.1253278
• 摩尔折射率: 61.8506 cm^3
• 极化性: 20.040257 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

产品相关信息

• Empirical Formula (Hill Notation): C11H11F3N4O3

详细说明

Sigma Aldrich - CBR01069

Analysis Note
may contain up to 1.5 eq trifluoroacetate
Other Notes
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