2-hydroxypropane-1,2,3-tricarboxylic acid; N,N-diethyl-4-methylpiperazine-1-carboxamide

• ChemBase编号: 105428
• 分子式: C16H29N3O8
• 平均质量: 391.41676
• 单一同位素质量: 391.1954649
• SMILES: CCN(CC)C(=O)N1CCN(C)CC1.OC(=O)CC(O)(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN(C(=O)N1CCN(CC1)C)CC
• InChI: InChI=1S/C10H21N3O.C6H8O7/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: PGNKBEARDDELNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxypropane-1,2,3-tricarboxylic acid; N,N-diethyl-4-methylpiperazine-1-carboxamide
• IUPAC传统名: citro; diethylcarbamazine
• 别名: 1-二乙胺基甲酰基-4-甲基哌嗪 柠檬酸盐; 乙胺嗪 柠檬酸盐; Diethylcarbamazine citrate salt; N,N-Diethyl-4-methyl-1-piperazinecarboxamide citrate salt; N,N-Diethyl-4-methyl-l-piperazine carboxamide; DIETHYLCARBAMAZINE CITRATE SALT; N,N-Diethyl-4-methyl-1-piperazinecarboxamide 2-Hydroxy-1,2,3-propanetricarboxylate; Dirocide; Ditrazin Citrate; Ditrazine; Ethodryl Citrate; Ethylaminoazine Citrate; Filaribits; Filazine; Franocide; Franozan; Hetrazan; Longicid; Loxuran; N,N-Diethyl-4-methyl-1-piperazinecarboxamide Dihydrogen Citrate; NSC 80513; Diethylcarbamazine Citrate

登记号

• CAS号: 1642-54-2
• EC号: 216-696-6
• MDL号: MFCD00039124
• Beilstein号: 3836352
• PubChem SID: 162092687; 24869925; 24894223
• PubChem CID: 15432

理论计算性质

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3199005
• LogD (pH = 7.4): -0.027173506
• Log P: 0.09160589
• 摩尔折射率: 58.2767 cm^3
• 极化性: 22.291203 Å^3
• 极化表面积: 26.79 Å^2

分子性质

理化性质

• 溶解度: Hot alcohol; Water
• 外观: Pale Yellow Solid
• 熔点: 132-134°C

安全信息

• 保存条件: -20°C Freezer; Room Temperature (15-30°C), Desiccate, Protect from light
• RTECS编号: TL1225000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 22-23; R:22
• 安全公开号: 22-45; S:36/37/39
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H302-H330
• GHS警示性声明: P260-P284-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

产品相关信息

• 级别: VETRANAL™, analytical standard
• 线性分子式: C10H21N3O · C6H8O7

详细说明

MP Biomedicals - 02190192

Citrate Salt

Sigma Aldrich - D8765

包装
25 g in poly bottle

Sigma Aldrich - 31704

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - D443900

Diethylcarbamazine Citrate can be used as an anthelmintic. The LD50 in rats is 1.38 g/kg.

参考文献

• MacKenzie, C.D. and Kron, M.A.: Trop. Dis. Bull., 82(10)
• R1-R37 (10)
• Harned et al.: Ann. N. Y. Acad. Sci., 50, 141 (1948)