2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate hydrochloride

• ChemBase编号: 172578
• 分子式: C12H17Cl2NO3
• 平均质量: 294.17428
• 单一同位素质量: 293.05854877
• SMILES: c1c(ccc(c1)OCC(=O)OCCN(C)C)Cl.Cl
• Canonical SMILES: CN(CCOC(=O)COc1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C12H16ClNO3.ClH/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11;/h3-6H,7-9H2,1-2H3;1H
• InChIKey: FIVHOHCAXWQPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate hydrochloride
• IUPAC传统名: meclofenoxate hydrochloride
• 别名: 2-(4-Chlorophenoxy)acetic Acid 2-(Dimethylamino)ethyl Ester Hydrochloride; 2-(Dimethylamino)ethyl (p-Chlorophenoxy)acetate Hydrochloride; Acefen; Acephen; Brenal; Cellative; Centrophenoxine; Centrophenoxine Hydrochloride; Cerutil; Dimethylaminoethyl 4-Clorophenoxyacetate Hydrochloride; Dimethylaminoethyl p-chlorophenoxyacetate Hydrochloride; Helfergin; Lucidril; Lucidryl Hydrochloride; Marucotol; Meclophenoxate Hydrochloride; Methocynal; Proserout; Meclofenoxate Hydrochloride; 2-(dimethylamino)ethyl (4-chlorophenoxy)acetate hydrochloride

登记号

• CAS号: 3685-84-5
• MDL号: MFCD00012533
• PubChem SID: 164228488
• PubChem CID: 19379

理论计算性质

• LogD (pH = 7.4): 1.0057756
• Log P: 2.0621412
• 摩尔折射率: 66.1988 cm^3
• 极化性: 26.2314 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.75567794

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 133-137°C; 135 - 137°C
• 疏水性(logP): 0.0

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - M202770

Meclofenoxate is a cerebral stimulant. Also, Meclofenoxate is used as plant growth regulator.

参考文献

• Liang, A., et al.: Anal. Chim. Acta., 530, 131 (2005)
• Dong, L., et al.: Microchim. Acta, 159, 49 (2005)
• Nehru, B., et al.: Brain Res., 1201, 122 (2005)