1-(pyridin-2-ylmethyl)piperazine; trifluoroacetic acid

• ChemBase编号: 12783
• 分子式: C12H16F3N3O2
• 平均质量: 291.2695496
• 单一同位素质量: 291.11946143
• SMILES: c1cnc(cc1)CN1CCNCC1.O=C(C(F)(F)F)O
• Canonical SMILES: N1CCN(CC1)Cc1ccccn1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C10H15N3.C2HF3O2/c1-2-4-12-10(3-1)9-13-7-5-11-6-8-13;3-2(4,5)1(6)7/h1-4,11H,5-9H2;(H,6,7)
• InChIKey: WHWZMZPDKCRSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)piperazine; trifluoroacetic acid
• IUPAC传统名: 1-(pyridin-2-ylmethyl)piperazine; trifluoroacetic acid
• 别名: 1-(pyridin-2-ylmethyl)piperazine; trifluoroacetic acid; 1-Pyridin-2-ylmethyl-piperazine trifluoroacetate

登记号

• CAS号: 298705-64-3
• MDL号: MFCD02104208
• PubChem SID: 160976090
• PubChem CID: 44784573

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8980794
• LogD (pH = 7.4): -1.5655719
• Log P: 0.24251369
• 摩尔折射率: 52.677 cm^3
• 极化性: 20.972244 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.378

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%