(2H3)methyl(methyl){2-[(2-methylphenyl)(phenyl)methoxy]ethyl}amine

• ChemBase编号: 175932
• 分子式: C18H23NO
• 平均质量: 269.38132
• 单一同位素质量: 269.17796436
• SMILES: c1ccccc1C(OCCN(C)C)c1c(cccc1)C
• Canonical SMILES: CN(CCOC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
• InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl(methyl){2-[(2-methylphenyl)(phenyl)methoxy]ethyl}amine
• IUPAC传统名: (^2H₃)methyl(methyl){2-[(2-methylphenyl)(phenyl)methoxy]ethyl}amine
• 别名: N,N-Dimethyl-2-[(2-methylphenyl)phenylmethoxy]ethanamine-d3 Citrate Salt; O-Monomethyldiphenhydramine-d3-Citrate Salt; BS-5930-d3; Biorphen-d3; Birocasipal-d3; Orphenadrine-d3 Citrate Salt

登记号

• PubChem SID: 164231842
• PubChem CID: 45040161

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0371032
• LogD (pH = 7.4): 2.6876686
• Log P: 4.1653285
• 摩尔折射率: 84.9682 cm^3
• 极化性: 33.17157 Å^3
• 极化表面积: 12.47 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: Methanol; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 88-92°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Hygroscopic and Moisture Sensitive

详细说明

Toronto Research Chemicals - O695302

Muscle relaxant (skeletal); antihistaminic.

参考文献

• Harms, N., et al.: J. Med. Pharm. Chem., 2, 57 (1960)