1-(2,3-dimethylphenyl)-1-[1-(triphenylmethyl)-1H-imidazol-4-yl]ethan-1-ol

• ChemBase编号: 171415
• 分子式: C32H30N2O
• 平均质量: 458.5934
• 单一同位素质量: 458.23581359
• SMILES: c1(cccc(c1C)C(c1cn(cn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(O)C)C
• Canonical SMILES: Cc1c(C)cccc1C(c1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(O)C
• InChI: InChI=1S/C32H30N2O/c1-24-14-13-21-29(25(24)2)31(3,35)30-22-34(23-33-30)32(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-23,35H,1-3H3
• InChIKey: IRVSISQLIAZXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-1-[1-(triphenylmethyl)-1H-imidazol-4-yl]ethan-1-ol
• IUPAC传统名: 1-(2,3-dimethylphenyl)-1-[1-(triphenylmethyl)imidazol-4-yl]ethanol
• 别名: α-(2,3-Dimethylphenyl)-α-methyl-1-(triphenylmethyl)-1H-imidazole-4-methanol; 1'-Hydroxy N-Trityl Medetomidine

登记号

• CAS号: 176721-03-2
• PubChem SID: 164227325
• PubChem CID: 10790075

理论计算性质

• Acid pKa: 12.993071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.5722117
• LogD (pH = 7.4): 7.802663
• Log P: 7.8068476
• 摩尔折射率: 144.608 cm^3
• 极化性: 55.19066 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - H974400

Intermediate in the production of Medetomidine