5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

Synonym(s):5-Amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;5-Amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

CAS NO.：76801-93-9
Empirical Formula: C14H18I3N3O6
Molecular Weight: 705.02
MDL number: MFCD08063355
EINECS: 474-080-4
SAFETY DATA SHEET (SDS)
Update Date: 2024-04-08 17:36:13

5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide Structural

What is 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide?

Description

5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide is an experimental compound that is used in the industrial preparation of pharmaceuticals and agricultural chemicals. It has a molecular weight of 191.14 g/mol. The crystallization process involves the use of ethanol to create supersaturation and then cooling to induce crystallization. This compound can be synthesized by an iodination reaction with x-ray irradiation at low temperatures.

Chemical properties

White to Off-White Solid.

The Uses of 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

Used as an intermediate in the industrial preparation of non-ionic X-ray contrast agents such as Iohexol (I729500), Ioversol (I737000), Ioxilan (I737500), Iopamidol (I735600).

References

[1] RONGVED P, KLAVENESS J, STRANDE P. Starch microspheres as carriers for X-ray imaging contrast agents: Synthesis and stability of new amino-acid linker derivatives[J]. Carbohydrate Research, 1997, 297: 325-331. DOI:10.1016/S0008-6215(96)00286-8.

Properties of 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

Melting point:	195°C (dec.)
Boiling point:	684.9±55.0 °C(Predicted)
Density	2.386±0.06 g/cm3(Predicted)
vapor pressure	0Pa at 25℃
storage temp.	Keep in dark place,Inert atmosphere,Room temperature
solubility	DMSO (Slightly, Heated), Methanol (Slightly)
pka	11.58±0.46(Predicted)
form	neat
color	White to Off-White
Stability:	Hygroscopic
CAS DataBase Reference	76801-93-9(CAS DataBase Reference)

Safety information for 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

InChIKey

KAEGSAWWVYMWIQ-UHFFFAOYSA-N

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product: 76801-93-9 Iohexol EP Impurity-B 98%

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5-(Acetamido)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

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IOMEPROL

5-[Acetyl(2-hydroxy-3-methoxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

AMINO ACIDS

2-Dimethylaminoethanol