trifluoroacetic acid ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate

• ChemBase编号: 64886
• 分子式: C8H10F3N3O5
• 平均质量: 285.1773096
• 单一同位素质量: 285.0572551
• SMILES: o1c(nnc1CN)C(=O)OCC.OC(=O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CCOC(=O)c1nnc(o1)CN
• InChI: InChI=1S/C6H9N3O3.C2HF3O2/c1-2-11-6(10)5-9-8-4(3-7)12-5;3-2(4,5)1(6)7/h2-3,7H2,1H3;(H,6,7)
• InChIKey: DWNHEOATMIJKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: trifluoroacetic acid ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC传统名: trifluoroacetic acid ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate
• 别名: Ethyl 5-(aminomethyl)-1,3,4-oxadiazol-2-carboxylate trifluoroacetic acid; Ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate 2,2,2-trifluoroacetate

登记号

• CAS号: 751479-66-0
• MDL号: MFCD11109486
• PubChem SID: 162030625
• PubChem CID: 46856489

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6983495
• LogD (pH = 7.4): -1.2829314
• Log P: -1.3085498
• 摩尔折射率: 41.0351 cm^3
• 极化性: 15.244656 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 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

• 纯度: 95%; 95+%