{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}bis(2H3)methylamine

• ChemBase编号: 163626
• 分子式: C16H19ClN2O
• 平均质量: 290.78786
• 单一同位素质量: 290.11859092
• SMILES: c1c(ccc(c1)C(c1ccccn1)OCCN(C)C)Cl
• Canonical SMILES: CN(CCOC(c1ccccn1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3
• InChIKey: OJFSXZCBGQGRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}bis(^2H₃)methylamine
• IUPAC传统名: {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}bis(^2H₃)methylamine
• 别名: 2-[(4-Clorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-d6-ethanamine Maleate Salt; Allergefon-d6; Clistin-d6; Ciberon-d6; Lergefin-d6; Carbinoxamine-d6 Maleate Salt

登记号

• PubChem SID: 162257761
• PubChem CID: 45038550

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14102614
• LogD (pH = 7.4): 1.7942975
• Log P: 3.2719407
• 摩尔折射率: 82.1278 cm^3
• 极化性: 32.299973 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dimethylformamide; Methanol
• 外观: Off-White Solid
• 熔点: 116-118°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C175922

Analgesic and anti-inflammatory compound.

参考文献

• Cochin, J., et al.: J. Pharmacol. Exp. Ther., 139, 160 (1963)