2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

• ChemBase编号: 8841
• 分子式: C5H5F6NO2
• 平均质量: 225.0891192
• 单一同位素质量: 225.02244773
• SMILES: C(N)(C(C(F)(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(F)(F)F)C(F)(F)F)N
• InChI: InChI=1S/C5H5F6NO2/c6-4(7,8)2(5(9,10)11)1(12)3(13)14/h1-2H,12H2,(H,13,14)
• InChIKey: KRNSHCKTGFAMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• IUPAC传统名: 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• 别名: 4,4,4,4',4',4'-六氟-DL-缬氨酸; Hexafluoro-DL-valine; 4,4,4,4',4',4'-Hexafluoro-DL-valine; 2-Amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid; 2-Amino-4,4,4-trifluoro-3-(trifluoromethyl)butyric acid; 4,4,4,4',4',4'-Hexafluoro-DL-valine 97%

登记号

• CAS号: 16063-80-2
• EC号: 240-207-5
• MDL号: MFCD00014349
• Beilstein号: 2416649
• PubChem SID: 160972148
• PubChem CID: 85954

理论计算性质

• Acid pKa: 0.74339753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5514526
• LogD (pH = 7.4): -1.5603529
• Log P: -1.5513872
• 摩尔折射率: 31.2063 cm^3
• 极化性: 11.930862 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 204°C(dec); 204(dec.)°C; ca 204°C dec.

安全信息

• 保存注意事项: Irritant
• TSCA收录: false; 否

产品相关信息

• 纯度: 97%

详细说明

Apollo Scientific Ltd - PC4810

J. Med. Chem., 30, 1097 (1987): Synthesis of fluorinated analogues of angiotensin II. Russ. Chem. Rev., 60, 850 (1991): A review of aliphatic fluorine-containing amino-acids.

参考文献

• Has been used in the synthesis of fluorinated analogues of angiotensin II: J. Med. Chem., 30, 1097 (1987).
• For a review of aliphatic fluorine-containing amino acids, see: Russ. Chem. Rev., 60, 850 (1991).