1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol hydrochloride

• ChemBase编号: 164866
• 分子式: C17H21Cl2NO
• 平均质量: 326.26074
• 单一同位素质量: 325.10001966
• SMILES: c1(ccccc1C(O)(CCN(C)C)c1ccccc1)Cl.Cl
• Canonical SMILES: CN(CCC(c1ccccc1Cl)(c1ccccc1)O)C.Cl
• InChI: InChI=1S/C17H20ClNO.ClH/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18;/h3-11,20H,12-13H2,1-2H3;1H
• InChIKey: XYGSFNHCFFAJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol hydrochloride
• IUPAC传统名: baltix hydrochloride
• 别名: 2-Chloro-α-[2-(dimethylamino)ethyl]-α-phenylbenzenemethanol; Chlophedianol Hydrochloride; α-(2-Dimethylaminoethyl)-o-chlorobenzhydrol Hydrochloride; Clofedanol Hydrochloride

登记号

• CAS号: 511-13-7
• PubChem SID: 162259000
• PubChem CID: 83813

理论计算性质

• Acid pKa: 13.183453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.325964
• LogD (pH = 7.4): 1.974095
• Log P: 3.4578342
• 摩尔折射率: 84.9366 cm^3
• 极化性: 33.143585 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C586920

A centrally-acting cough suppressant. It has local anesthetic and antihistamine properties, and may have anticholinergic effects at high doses.

参考文献

• Yuizono, T., et al.: Yakugaku Zasshi, 87, 915 (1967)
• Nomura, A., et al.: Oyo Yakuri, 8, 119 (1967)