2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid

• ChemBase编号: 24247
• 分子式: C6H7F6NO2
• 平均质量: 239.1156992
• 单一同位素质量: 239.03809779
• SMILES: C(N)(CC(C(F)(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C(CC(C(F)(F)F)C(F)(F)F)N
• InChI: InChI=1S/C6H7F6NO2/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15/h2-3H,1,13H2,(H,14,15)
• InChIKey: MNZLMQYCEWHPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
• IUPAC传统名: 2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
• 别名: Hexafluoro-DL-leucine; 2-Amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid; 5,5,5,5',5',5'-Hexafluoro-DL-leucine 97%

登记号

• CAS号: 16063-98-2; 16198-60-0
• MDL号: MFCD00236688
• PubChem SID: 160987554
• PubChem CID: 2775015

理论计算性质

• Acid pKa: 0.9440886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2771099
• LogD (pH = 7.4): -1.2802259
• Log P: -1.2771035
• 摩尔折射率: 35.9613 cm^3
• 极化性: 13.600516 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >220°C (dec.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%