4-[2-(1H-imidazol-1-yl)ethoxy]-3,5-dimethylbenzoic acid hydrochloride

• ChemBase编号: 277253
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: c1(C(=O)O)cc(c(c(c1)C)OCCn1cncc1)C.Cl
• Canonical SMILES: Cc1cc(cc(c1OCCn1cncc1)C)C(=O)O.Cl
• InChI: InChI=1S/C14H16N2O3.ClH/c1-10-7-12(14(17)18)8-11(2)13(10)19-6-5-16-4-3-15-9-16;/h3-4,7-9H,5-6H2,1-2H3,(H,17,18);1H
• InChIKey: ROXAZKHQIQYIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-1-yl)ethoxy]-3,5-dimethylbenzoic acid hydrochloride
• IUPAC传统名: 4-[2-(imidazol-1-yl)ethoxy]-3,5-dimethylbenzoic acid hydrochloride
• 别名: 4-[2-(1H-imidazol-1-yl)ethoxy]-3,5-dimethylbenzoic acid hydrochloride

登记号

• MDL号: MFCD19686394
• PubChem SID: 164333163
• PubChem CID: 53532544

理论计算性质

• Acid pKa: 4.3654156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5947971
• LogD (pH = 7.4): 0.88226116
• Log P: 1.5370538
• 摩尔折射率: 71.8003 cm^3
• 极化性: 26.89068 Å^3
• 极化表面积: 64.35 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: 252 - 254°C
• 疏水性(logP): 2.714

产品相关信息

• 纯度: 95%