2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate

• ChemBase编号: 163126
• 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-phenylbutanoate
• IUPAC传统名: citro butamirate; 2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate
• 别名: α-(Ethyl)benzeneacetic Acid 2-[2-(Diethylamino)ethoxy]ethyl Ester; 2-Hydroxy-1,2,3-propanetricarboxylate; Abbott 36581; Acodeen; HH 197; Panatus; Sincodeen; Sincodin; Sincodix; Sinecod; Sinecond; Butamirate Citrate; Brospamin; Codesin; Intussin; Stoptussin; Butamirate Citrate

登记号

• CAS号: 18109-81-4
• PubChem SID: 162257261
• PubChem CID: 28891

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: 35.409904 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: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 66-68°C

安全信息

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

产品相关信息

• 成盐信息: Citrate
• 应用领域: Antitussive

详细说明

Toronto Research Chemicals - B690025

A novel antitussive drug.

参考文献

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