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

• ChemBase编号: 144288
• 分子式: C10H9F3N4O3
• 平均质量: 290.1986696
• 单一同位素质量: 290.06267483
• SMILES: c1cc(cnc1)c1nc(on1)CN.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C8H8N4O.C2HF3O2/c9-4-7-11-8(12-13-7)6-2-1-3-10-5-6;3-2(4,5)1(6)7/h1-3,5H,4,9H2;(H,6,7)
• InChIKey: KHDQKQUFIFSFFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13193933
• PubChem SID: 162238503
• PubChem CID: 53398987

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.401427
• LogD (pH = 7.4): 0.0341291
• Log P: 0.21371897
• 摩尔折射率: 57.7287 cm^3
• 极化性: 18.194786 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): C10H9F3N4O3

详细说明

Sigma Aldrich - CBR01074

Analysis Note
may contain up to 1.5 eq trifluoroacetate
Other Notes
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