CAS No.78649-41-9,Iomeprol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	78649-41-9
Name:	Iomeprol
Article Data:	8

Formula:	C₁₇H₂₂I₃N₃O₈
Molecular Weight:	777.09
Synonyms:	1,3-Benzenedicarboxamide,N1,N3-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)methylamino]-2,4,6-triiodo-;Iomeron;Iomeron 350;N,N'-Bis(2,3-dihydroxypropyl)-5-[glycoloyl(methyl)amino]-2,4,6-triiodoisophthalamide;Imeron;
EINECS:	1533716-785-6
Density:	2.27 g/cm³
Melting Point:	263-265 °C
Boiling Point:	813.185 °C at 760 mmHg
Flash Point:	445.599 °C
Appearance:	White Solid
PSA:	179.66000
LogP:	-0.59670

Synthetic route

: 77868-40-7
N1,N3-bis(2,3-dihydroxypropyl)-5-(2-hydroxyacetamido)-2,4,6-triiodobenzene-1,3-dicarboxamide

: 74-88-4
methyl iodide

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
With sodium hydroxide In N,N-dimethyl acetamide at 10 - 60℃; for 16h;	95%
With sodium hydroxide In N,N-dimethyl acetamide at 10 - 60℃;	95%

: 2-((3,5-bis((2,3-dihydroxypropyl)carbamoyl)-2,4,6-triiodophenyl)(methyl)amino)-2-oxoethylacetate

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
With sodium hydroxide In water at 20℃; for 3h; Reagent/catalyst; Temperature;	90%
Multi-step reaction with 2 steps 1: pyridine / 20.5 h / 5 - 20 °C 2: calcium hydroxide / water / 4 h / 20 °C View Scheme

: 5-[N-methyl-2-chloroacetamido]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
With sodium acetate In water for 17h; Time; Reflux; Large scale;	88%

: 3-(3-((2-acetoxy-3-acetoxypropyl)carbamoyl)-5-(2-acetoxy-N-methylacetamido)-2,4,6-triiodobenzamido)propane-1,2-diyl diacetate

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
With calcium hydroxide In water at 20℃; for 4h; Reagent/catalyst; Temperature;	84%
With sulfuric acid In methanol for 3h; Solvent; Reflux;	65%

: N,N'-bis-(2,3-dihydroxy-propyl)-2,4,6-triiodo-5-methylcarbamoylmethoxy-isophthalamide

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
With sodium hydroxide In water at 50℃; Smiles rearrangement;	81%

: 99-31-0
5-aminoisophthalic acid

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: sulfuric acid / chloroform / 7 h / 50 - 60 °C / Large scale 2.1: sulfuric acid / 9 h / Reflux; Large scale 3.1: sodium methylate / methanol / 12 h / 5 °C / Reflux 4.1: Iodine monochloride / water / 5 h / 64 - 90 °C / Large scale 4.2: 36 h / 5 - 50 °C / pH 2 / Large scale 5.1: N,N-dimethyl acetamide / 2 h / 10 - 70 °C / Large scale 5.2: 4 h / 30 - 50 °C / Large scale 6.1: sodium acetate / water / 17 h / Reflux; Large scale View Scheme

Yield

Multi-step reaction with 6 steps
1.1: sulfuric acid / chloroform / 7 h / 50 - 60 °C / Large scale
2.1: sulfuric acid / 9 h / Reflux; Large scale
3.1: sodium methylate / methanol / 12 h / 5 °C / Reflux
4.1: Iodine monochloride / water / 5 h / 64 - 90 °C / Large scale
4.2: 36 h / 5 - 50 °C / pH 2 / Large scale
5.1: N,N-dimethyl acetamide / 2 h / 10 - 70 °C / Large scale
5.2: 4 h / 30 - 50 °C / Large scale
6.1: sodium acetate / water / 17 h / Reflux; Large scale
View Scheme

: 5-methylaminoisophthalic acid

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: sulfuric acid / 9 h / Reflux; Large scale 2.1: sodium methylate / methanol / 12 h / 5 °C / Reflux 3.1: Iodine monochloride / water / 5 h / 64 - 90 °C / Large scale 3.2: 36 h / 5 - 50 °C / pH 2 / Large scale 4.1: N,N-dimethyl acetamide / 2 h / 10 - 70 °C / Large scale 4.2: 4 h / 30 - 50 °C / Large scale 5.1: sodium acetate / water / 17 h / Reflux; Large scale View Scheme

Yield

Multi-step reaction with 5 steps
1.1: sulfuric acid / 9 h / Reflux; Large scale
2.1: sodium methylate / methanol / 12 h / 5 °C / Reflux
3.1: Iodine monochloride / water / 5 h / 64 - 90 °C / Large scale
3.2: 36 h / 5 - 50 °C / pH 2 / Large scale
4.1: N,N-dimethyl acetamide / 2 h / 10 - 70 °C / Large scale
4.2: 4 h / 30 - 50 °C / Large scale
5.1: sodium acetate / water / 17 h / Reflux; Large scale
View Scheme

: 55648-31-2
5-methylaminoisophthalic acid dimethyl ester

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: sodium methylate / methanol / 12 h / 5 °C / Reflux 2.1: Iodine monochloride / water / 5 h / 64 - 90 °C / Large scale 2.2: 36 h / 5 - 50 °C / pH 2 / Large scale 3.1: N,N-dimethyl acetamide / 2 h / 10 - 70 °C / Large scale 3.2: 4 h / 30 - 50 °C / Large scale 4.1: sodium acetate / water / 17 h / Reflux; Large scale View Scheme

: 5-methylamino-N, N'-bis(2,3-dihydroxypropyl)-1,3-benzenedicarboxamide

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: Iodine monochloride / water / 5 h / 64 - 90 °C / Large scale 1.2: 36 h / 5 - 50 °C / pH 2 / Large scale 2.1: N,N-dimethyl acetamide / 2 h / 10 - 70 °C / Large scale 2.2: 4 h / 30 - 50 °C / Large scale 3.1: sodium acetate / water / 17 h / Reflux; Large scale View Scheme

: 76801-93-9
5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

: 78649-41-9
iomeprol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: dmap / ethyl acetate / 2 h / Reflux 2: N,N-dimethyl-formamide / 4 h / 40 °C 3: potassium carbonate / acetone / 12 h / -5 - 20 °C 4: sulfuric acid / methanol / 3 h / Reflux View Scheme
Multi-step reaction with 4 steps 1: dmap / ethyl acetate / 2 h / Reflux 2: N,N-dimethyl-formamide / 4 h / 40 °C 3: potassium carbonate / acetone / 5 h / 20 °C 4: sulfuric acid / methanol / 3 h / Reflux View Scheme

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Specification

The Iomeprol, with the CAS registry number 78649-41-9, is also known as 1,3-Benzenedicarboxamide,N¹,N³-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)methylamino]-2,4,6-triiodo-. It belongs to the product categories of Pharmacetical; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₇H₂₂I₃N₃O₈ and molecular weight is 777.09. What's more, its systematic name is N,N'-Bis(2,3-dihydroxypropyl)-5-[glycoloyl(methyl)amino]-2,4,6-triiodoisophthalamide. Its classification codes are: (1)Contrast media; (2)Diagnostic aid [radiopaque medium].

Physical properties of Iomeprol are: (1)ACD/LogP: -2.928; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.93; (4)ACD/LogD (pH 7.4): -2.93; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 11; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 179.66 Å²; (13)Index of Refraction: 1.735; (14)Molar Refractivity: 137.318 cm³; (15)Molar Volume: 342.272 cm³; (16)Polarizability: 54.437×10^-24cm³; (17)Surface Tension: 86.83 dyne/cm; (18)Density: 2.27 g/cm³; (19)Flash Point: 445.599 °C; (20)Enthalpy of Vaporization: 123.936 kJ/mol; (21)Boiling Point: 813.185 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1c(c(I)c(c(I)c1N(C(=O)CO)C)C(=O)NCC(O)CO)C(=O)NCC(O)CO
(2)Std. InChI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
(3)Std. InChIKey: NJKDOADNQSYQEV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD	intravenous	> 12500mg/kg (12500mg/kg)	BEHAVIORAL: FLUID INTAKE BEHAVIORAL: FOOD INTAKE (ANIMAL) KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 36, Pg. 2410, 1994.
mouse	LD50	intracrebral	1186mg/kg (1186mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 36, Pg. 2410, 1994.
mouse	LD50	intravenous	19700mg/kg (19700mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BLOOD: HEMORRHAGE	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 36, Pg. 2410, 1994.
rat	LD50	intracervical	5100mg/kg (5100mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 36, Pg. 2410, 1994.
rat	LD50	intravenous	14300mg/kg (14300mg/kg)	BLOOD: HEMORRHAGE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 36, Pg. 2410, 1994.