methyl (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylate hydrochloride

• ChemBase编号: 268013
• 分子式: C6H9ClF3NO2
• 平均质量: 219.5893696
• 单一同位素质量: 219.02739087
• SMILES: [C@H]1([C@@](C1)(C(=O)OC)N)C(F)(F)F.Cl
• Canonical SMILES: COC(=O)[C@]1(N)C[C@@H]1C(F)(F)F.Cl
• InChI: InChI=1S/C6H8F3NO2.ClH/c1-12-4(11)5(10)2-3(5)6(7,8)9;/h3H,2,10H2,1H3;1H/t3-,5-;/m0./s1
• InChIKey: UYZXCNHJHNTVNU-WINKWTMZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylate hydrochloride
• IUPAC传统名: methyl (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylate hydrochloride
• 别名: methyl (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylate hydrochloride

登记号

• MDL号: MFCD11858171
• PubChem SID: 164323923
• PubChem CID: 43811020

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3992155
• LogD (pH = 7.4): -0.03773861
• Log P: 0.10843477
• 摩尔折射率: 33.276 cm^3
• 极化性: 13.035116 Å^3
• 极化表面积: 52.32 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): -0.121

产品相关信息

• 纯度: 95%