2-hydroxypropane-1,2,3-tricarboxylic acid; N,N-diethyl-4-(2H3)methylpiperazine-1-carboxamide

• ChemBase ID: 167319
• Molecular Formular: C16H29N3O8
• Molecular Mass: 391.41676
• Monoisotopic Mass: 391.1954649
• SMILES: C1N(CCN(C1)C(=O)N(CC)CC)C.C(CC(=O)O)(CC(=O)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-(^2H₃)methylpiperazine-1-carboxamide
• IUPAC Traditional name: N,N-diethyl-4-(^2H₃)methylpiperazine-1-carboxamide; citro
• Synonyms: N,N-Diethyl-4-(methyl-d3)-1-piperazinecarboxamide Citrate Salt; N,N-Diethyl-4-(methyl-d3)-1-piperazinecarboxamide 2-Hydroxy-1,2,3-propanetricarboxylate; Dirocide-d3; Ditrazin-d3 Citrate; Ditrazine-d3; Ethodryl-d3 Citrate; Ethylaminoazine-d3 Citrate; Filaribits-d3; Filazine-d3; Franocide-d3; Franozan-d3; Hetrazan-d3; Longicid; -d3 Loxuran-d3; N,N-Diethyl-4-(methyl-d3)-1-piperazinecarboxamide Dihydrogen Citrate; NSC 80513-d3; Diethylcarbamazine-d3 Citrate

Database IDs

• PubChem SID: 162261452
• PubChem CID: 71316049

CALCULATED PROPERTIES

• 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
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 107-112°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D443902

The labelled analogue of Diethylcarbamazine Citrate (D443900).

REFERENCES

• MacKenzie, C.D. et al.: Trop. Dis. Bull., 82, R1 (1985)
• Harned et al.: Ann. N.Y. Acad. Sci., 50, 141 (1985)