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

• ChemBase ID: 105428
• Molecular Formular: C16H29N3O8
• Molecular Mass: 391.41676
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid; N,N-diethyl-4-methylpiperazine-1-carboxamide
• IUPAC Traditional name: citro; diethylcarbamazine
• Synonyms: 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; 1-二乙胺基甲酰基-4-甲基哌嗪 柠檬酸盐; 乙胺嗪 柠檬酸盐

Database IDs

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

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3199005
• LogD (pH = 7.4): -0.027173506
• Log P: 0.09160589
• Molar Refractivity: 58.2767 cm^3
• Polarizability: 22.291203 Å^3
• Polar Surface Area: 26.79 Å^2

PROPERTIES

Physical Property

• Solubility: Hot alcohol; Water
• Apperance: Pale Yellow Solid
• Melting Point: 132-134°C

Safety Information

• Storage Condition: -20°C Freezer; Room Temperature (15-30°C), Desiccate, Protect from light
• RTECS: TL1225000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-23; R:22
• Safety Statements: 22-45; S:36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H330
• GHS Precautionary statements: P260-P284-P310
• Personal Protective Equipment: 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

Product Information

• Grade: VETRANAL™, analytical standard
• Linear Formula: C10H21N3O · C6H8O7

DETAILS

MP Biomedicals - 02190192

Citrate Salt

Sigma Aldrich - D8765

包装
25 g in poly bottle

Sigma Aldrich - 31704

Legal Information
VETRANAL is a trademark of 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.

REFERENCES

• 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)