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

• ChemBase编号: 144360
• 分子式: C11H11F3N4O3
• 平均质量: 304.2252496
• 单一同位素质量: 304.07832489
• SMILES: CNCc1nc(no1)c1ccncc1.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CNCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C9H10N4O.C2HF3O2/c1-10-6-8-12-9(13-14-8)7-2-4-11-5-3-7;3-2(4,5)1(6)7/h2-5,10H,6H2,1H3;(H,6,7)
• InChIKey: ATLYVVZSQPRFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amine; trifluoroacetic acid
• IUPAC传统名: methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amine; trifluoroacetic acid
• 别名: N-Methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine trifluoroacetate salt

登记号

• MDL号: MFCD18428118
• PubChem SID: 162238575
• PubChem CID: 53398981

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2965617
• LogD (pH = 7.4): 0.2991311
• Log P: 0.60561985
• 摩尔折射率: 62.5033 cm^3
• 极化性: 20.030869 Å^3
• 极化表面积: 63.84 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 - CBR01068

Analysis Note
may contain up to 2 eq trifluoroacetate and/or 0.5 eq water
Other Notes
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