2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-phenyl(3,3,4,4,4-2H5)butanoate

• ChemBase编号: 163127
• 分子式: C24H37NO10
• 平均质量: 499.55128
• 单一同位素质量: 499.24174639
• SMILES: c1ccc(cc1)C(C(=O)OCCOCCN(CC)CC)CC.C(C(CC(=O)O)(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCC(c1ccccc1)C(=O)OCCOCCN(CC)CC
• InChI: InChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: JVKMHUAWFDGPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-phenyl(3,3,4,4,4-^2H₅)butanoate
• IUPAC传统名: citro 2-[2-(diethylamino)ethoxy]ethyl 2-phenyl(3,3,4,4,4-^2H₅)butanoate
• 别名: Butamirate-d5 Citrate; α-(Ethyl-d5)benzeneacetic Acid 2-[2-(Diethylamino)ethoxy]ethyl Ester; 2-Hydroxy-1,2,3-propanetricarboxylate-d5; Abbott 36581-d5; Acodeen-d5; HH 197-d5; Panatus-d5; Sincodeen-d5; Sincodin-d5; Sincodix-d5; Sinecod-d5; Sinecond-d5

登记号

• CAS号: 1215650-08-0
• PubChem SID: 162257262
• PubChem CID: 46780920

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07004097
• LogD (pH = 7.4): 1.424669
• Log P: 3.429728
• 摩尔折射率: 89.87 cm^3
• 极化性: 35.410053 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol; Water
• 外观: White Solid
• 熔点: 74-77°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B690027

A novel labelled antitussive drug.

参考文献

• Wang, T., et al.: J. Pharm. Biomed. Anal., 23, 867 (2000)
• Lasztity, A., et al.: Microchem. J., 73, 59 (2000)
• Wang, L., et al.: J. Pharm. Biomed. Anal., 33, 961 (2000)
• Lewen, N., et al.: J. Pharm. Biomed. Anal., 35, 739 (2000)