2-{4-[2-(diethylamino)ethoxy]phenyl}-1,2-diphenylethan-1-one hydrochloride

• ChemBase编号: 166203
• 分子式: C26H30ClNO2
• 平均质量: 423.9749
• 单一同位素质量: 423.19650689
• SMILES: c1cc(ccc1C(C(=O)c1ccccc1)c1ccccc1)OCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCOc1ccc(cc1)C(C(=O)c1ccccc1)c1ccccc1)CC.Cl
• InChI: InChI=1S/C26H29NO2.ClH/c1-3-27(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(28)23-13-9-6-10-14-23;/h5-18,25H,3-4,19-20H2,1-2H3;1H
• InChIKey: UKHRUBHFPWFPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(diethylamino)ethoxy]phenyl}-1,2-diphenylethan-1-one hydrochloride
• IUPAC传统名: 2-{4-[2-(diethylamino)ethoxy]phenyl}-1,2-diphenylethanone hydrochloride
• 别名: 2-[4-[2-(Diethylamino)ethoxy]phenyl]-1,2-diphenylethanone Hydrochloride; 2-[p-[2-(Diethylamino)ethoxy]phenyl]-2-phenylacetophenone Hydrochloride; Deschloro-1,2-dihydro-2-oxo Clomiphene Hydrochloride Salt

登记号

• CAS号: 5635-70-1
• PubChem SID: 162260336
• PubChem CID: 71315617

理论计算性质

• Acid pKa: 19.398254
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6478603
• LogD (pH = 7.4): 4.3743405
• Log P: 5.6166124
• 摩尔折射率: 119.8317 cm^3
• 极化性: 46.5679 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 194-196°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D289040

An impurity of Clomiphene (C587025).

参考文献

• Slegel, P. et al.: Adv. Mass Spec., 14, D013400 (1998)