methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 240880
• 分子式: C6H7F3N2O2
• 平均质量: 196.1271896
• 单一同位素质量: 196.04596213
• SMILES: N1=C(C(F)(F)F)NCC1C(=O)OC
• Canonical SMILES: COC(=O)C1CNC(=N1)C(F)(F)F
• InChI: InChI=1S/C6H7F3N2O2/c1-13-4(12)3-2-10-5(11-3)6(7,8)9/h3H,2H2,1H3,(H,10,11)
• InChIKey: PTUIMTZXWBUAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate
• 别名: methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate

登记号

• MDL号: MFCD22578448
• PubChem SID: 164296790
• PubChem CID: 71756649

理论计算性质

• LogD (pH = 7.4): 0.33746266
• Log P: 0.33746266
• 摩尔折射率: 35.9566 cm^3
• 极化性: 13.498658 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.182266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33746266

分子性质

理化性质

• 疏水性(logP): 1.498

产品相关信息

• 纯度: 95%