[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]bis(2H3)methylazanium (2Z)-3-carboxyprop-2-enoate

• ChemBase编号: 164695
• 分子式: C20H23ClN2O4
• 平均质量: 390.86062
• 单一同位素质量: 390.13463491
• SMILES: n1ccccc1C(c1ccc(cc1)Cl)CC[NH+](C)C.C(=C\C(=O)O)\C(=O)[O-]
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccn1)CC[NH+](C)C.[O-]C(=O)/C=C\C(=O)O
• InChI: InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: DBAKFASWICGISY-BTJKTKAUSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]bis(^2H₃)methylazanium (2Z)-3-carboxyprop-2-enoate
• IUPAC传统名: [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]bis(^2H₃)methylazanium hydrogen maleate
• 别名: 2-[p-Chloro-α-(2-dimethyl-aminoethyl)benzyl]pyridine-d6 Maleate Salt; 1-(p-Chlorophenyl)-1-(2-pyridil)-3-dimethylaminopropane-d6 Maleate Salt; Allergisan-d6; Piriton-d6; Teldrin-d6; Chlorpheniramine-d6 Maleate Salt

登记号

• CAS号: 1219806-45-7
• PubChem SID: 162258830
• PubChem CID: 45038671

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.20455076
• LogD (pH = 7.4): 1.5225012
• Log P: 3.584951
• 摩尔折射率: 91.8672 cm^3
• 极化性: 31.48221 Å^3
• 极化表面积: 17.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol; Water
• 外观: White Solid
• 熔点: 125-127°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C424303

Antihistaminic.

参考文献

• Roth, F.E., et al.: J. Pharmacol. Exp. Ther., 124, 347 (1958)
• Smith, R.B., et al.: Toxicol. Appl. Pharmacol., 28, 240 (1958)
• Eckhart, C.G., et al.: Anal. Profiles Drug Subs., 7, 43 (1978)