1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethan-1-one hydrochloride

• ChemBase编号: 242550
• 分子式: C13H20ClNO2
• 平均质量: 257.7564
• 单一同位素质量: 257.11825657
• SMILES: c1(cc(C(=O)C)ccc1O)CN(CC)CC.Cl
• Canonical SMILES: CCN(Cc1cc(ccc1O)C(=O)C)CC.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-4-14(5-2)9-12-8-11(10(3)15)6-7-13(12)16;/h6-8,16H,4-5,9H2,1-3H3;1H
• InChIKey: KWWDRZMSBBDDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethan-1-one hydrochloride
• IUPAC传统名: 1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethanone hydrochloride
• 别名: 1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethanone hydrochloride

登记号

• CAS号: 93390-71-7
• MDL号: MFCD07289841
• PubChem SID: 164298460
• PubChem CID: 9551996

理论计算性质

• Acid pKa: 6.0713444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11745846
• LogD (pH = 7.4): 0.52408785
• Log P: 0.53158396
• 摩尔折射率: 66.4816 cm^3
• 极化性: 25.397625 Å^3
• 极化表面积: 40.54 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: 159 - 161°C
• 疏水性(logP): 2.297

产品相关信息

• 纯度: 95%
• 成盐信息: HCl