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Diethylenetriaminepentaacetic acid

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Name

Diethylenetriaminepentaacetic acid

EINECS 200-652-8
CAS No. 67-43-6 Density 1.545 g/cm3
PSA 196.22000 LogP -2.68460
Solubility 5 g/L (20 °C) in water Melting Point 219-220 °C(lit.)
Formula C14H23N3O10 Boiling Point 721.1 °C at 760 mmHg
Molecular Weight 393.351 Flash Point 389.9 °C
Transport Information UN 3077 9/PG 3 Appearance White crystalline powder
Safety 26-36-61-37/39 Risk Codes 36-51/53-36/37/38
Molecular Structure Molecular Structure of 67-43-6 (Diethylenetriaminepentaacetic acid) Hazard Symbols IrritantXi, DangerousN
Synonyms

(Carboxymethylimino)bis(ethylenenitrilo)tetraacetic acid;DTPA;N,N-Bis(2-(bis-(carboxymethyl)amino)ethyl)-glycine;Pentetic acid;

 

Diethylenetriaminepentaacetic acid Synthetic route

50-00-0

formaldehyd

143-33-9

sodium cyanide

111-40-0

1,5-diamino-3-azapentane

67-43-6

diethylenetriaminopentaacetic acid

Conditions
ConditionsYield
With aqueous alkali
119088-94-7

diethylenetriaminepentaacetic acid, Ga(III)-salt, dianion

139701-37-4

2-(HO)-5-(SO3H)C6H3CHNC2H4NHC2H4NHC2H4NCHC6H3-2-(OH)-5-(SO3H)

Ga(N(CHC6H3-2-O-5-SO3))CH2NHC2H4NHC2H4NCH(C6H3-2-O-5-SO3)

B

67-43-6

diethylenetriaminopentaacetic acid

Conditions
ConditionsYield
In water-d2 competition was followed by H-NMR spectroscopy, at 25 ° C;; aq. soln. of known pH evapd. to dryness, residue dissolved in equal amt. of D2O, left until equilibrium was reached (5 weeks);
119088-94-7

diethylenetriaminepentaacetic acid, Ga(III)-salt, dianion

(CH3)C(CH2NCHC6H3(SO3)(O))3(6-)

A

{Ga(saltames)}(3-)

B

67-43-6

diethylenetriaminopentaacetic acid

Conditions
ConditionsYield
In water-d2 competition reaction followed by H-NMR spectroscopy, at 25 ° C at pH 7.5; aq. soln. of known pH evapd. to dryness in vacuo, residue dissolved in equal volume of D2O, and left until equilibrium left (12 weeks);;
67-43-6

diethylenetriaminopentaacetic acid

23911-26-4

diethylenetriaminepentaacetic dianhydride

Conditions
ConditionsYield
With pyridine; acetic anhydride at 80℃; for 24h;99%
With pyridine; acetic anhydride at 65℃; for 3h;97%
With pyridine; acetic anhydride In acetonitrile at 60℃; for 4h; Solvent; Temperature; Large scale;97%

uranyl nirate hexahydrate

67-43-6

diethylenetriaminopentaacetic acid

UO2(diethylenetriaminepentaacetate) * H2O

Conditions
ConditionsYield
In water equimolar amts., pH=2-4 (pptn.); elem. anal.;99%

gadolinium(III) oxide

67-43-6

diethylenetriaminopentaacetic acid

6284-40-8

1-deoxy-1-(methylamino)-D-glucitol

gadopentate dimeglumine

Conditions
ConditionsYield
Stage #1: diethylenetriaminopentaacetic acid; 1-deoxy-1-(methylamino)-D-glucitol In water for 0.0333333h; Sonication; Green chemistry;
Stage #2: gadolinium(III) oxide In water for 0.3h; Sonication; Green chemistry;
98%
67-56-1

methanol

67-43-6

diethylenetriaminopentaacetic acid

96121-82-3

methyl 5,8,11,-tris(2-methoxy-2-oxoethyl)-3-oxo-2-oxa-5,8,11-triazatridecan-13-oate

Conditions
ConditionsYield
With thionyl chloride In methanol for 4h; Heating;95%
With thionyl chloride for 16h;84%
88192-19-2

3-azidopropylamine

67-43-6

diethylenetriaminopentaacetic acid

C20H35N11O8

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 20℃; for 24h; Inert atmosphere;95%
64-17-5

ethanol

67-43-6

diethylenetriaminopentaacetic acid

51992-77-9

pentaethyl diethylenetriamine-N,N,N',N'',N''-pentaacetate

Conditions
ConditionsYield
Stage #1: ethanol; diethylenetriaminopentaacetic acid; sulfuric acid for 24h; Heating / reflux;
Stage #2: With sodium hydrogencarbonate In ethanol; water
91%
With sulfonic acid Heating;79%
With sulfuric acid for 20h; Esterification; Heating;78%
With sulfuric acid for 20h; Reflux; Inert atmosphere;76%
With hydrogenchloride at 20 - 78℃; for 48h; Large scale;20 kg
67-43-6

diethylenetriaminopentaacetic acid

142198-25-2, 55187-64-9, 1118093-19-8

copper-diethylenetriaminepentaacetic acid complex

Conditions
ConditionsYield
With copper(II) carbonate In water for 18h;90%

Diethylenetriaminepentaacetic acid Specification

The IUPAC name of DTPA is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid. With the CAS registry number 67-43-6, it is also named as Pentetic acid; Diethylenetriaminepentaacetic acid. The product's categories are analytical chemistry; chelating reagents; complexones; EDTA analogs; ligands for pharmaceutical research; rradiopharmaceutical chemistry (chelating reagents). It is white crystalline powder which is soluble in hot water and alkaline solution, slightly soluble in cold water, insoluble in ether and other organic solvents. This chemical is stable and incompatible with strong oxidizing agents. In addition, it can be obtained by Diethylenetriamine and chloroacetic acid.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -5.72; (4)ACD/LogD (pH 7.4): -5.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 13; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 16; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 85.89 cm3; (14)Molar Volume: 254.5 cm3; (15)Polarizability: 34.05×10-24 cm3; (16)Surface Tension: 86 dyne/cm; (17)Enthalpy of Vaporization: 114.7 kJ/mol; (18)Vapour Pressure: 9.53E-23 mmHg at 25°C; (19)Rotatable Bond Count: 16; (20)Exact Mass: 393.138344; (21)MonoIsotopic Mass: 393.138344; (22)Topological Polar Surface Area: 196; (23)Heavy Atom Count: 27.

Uses of DTPA: It is efficient chelating agent, chelating strong, and is used for color inhibitor in the production of acrylon industry, water softener, textile auxiliaries, chelate titration agent. In addition, it reacts with ethanol to get Diethylentriaminpentaessigsaeurepentaethylester. This reaction needs reagent sulfonic acid by heating. The yield is 79 %.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. And it is harmful to aquatic organisms. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. Avoid release to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
1. SMILES: O=C(O)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O;
2. InChI: InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27).

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 543mg/kg (543mg/kg)   Archives of Toxicology. Vol. 57, Pg. 212, 1985.
rat LD50 intraperitoneal 587mg/kg (587mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: AGGRESSION

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA
Toxicology Letters. Vol. 32, Pg. 37, 1986.
 

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