(5-methyl-2-phenyl-1H-imidazol-4-yl)methanol

• ChemBase编号: 288622
• 分子式: C11H12N2O
• 平均质量: 188.22578
• 单一同位素质量: 188.09496301
• SMILES: Cc1c(CO)nc(c2ccccc2)[nH]1
• Canonical SMILES: OCc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-8-10(7-14)13-11(12-8)9-5-3-2-4-6-9/h2-6,14H,7H2,1H3,(H,12,13)
• InChIKey: RUEBPOOTFCZRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-2-phenyl-1H-imidazol-4-yl)methanol
• IUPAC传统名: (5-methyl-2-phenyl-1H-imidazol-4-yl)methanol
• 别名: 4-Hydroxymethyl-5-methyl-2-phenylimidazole; (5-methyl-2-phenyl-1H-imidazol-4-yl)methanol

登记号

• CAS号: 13682-32-1
• PubChem SID: 180674153
• PubChem CID: 83658

理论计算性质

• Acid pKa: 12.358355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.91283643
• LogD (pH = 7.4): 1.3816254
• Log P: 1.3932295
• 摩尔折射率: 65.5578 cm^3
• 极化性: 21.63395 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%