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Name	5-(Acetamido)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide	EINECS	445-830-8
CAS No.	31127-80-7	Density	2.29 g/cm³
PSA	168.22000	LogP	0.47960
Solubility	N/A	Melting Point	274-276 °C
Formula	C₁₆H₂₀I₃N₃O₇	Boiling Point	746.085 °C at 760 mmHg
Molecular Weight	747.064	Flash Point	405.018 °C
Transport Information	N/A	Appearance	white to off-white solid
Safety		Risk Codes	R34
Molecular Structure		Hazard Symbols	C
Synonyms	1,3-Benzenedicarboxamide,5-(acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- (9CI);Isophthalamide, 5-acetamido-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- (8CI);5-Acetylamino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide;	Article Data	23

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

: 5-acetamido-2,4,6-triiodo-1,3-phthalamide

: 106-89-8
epichlorohydrin

: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

Conditions

Conditions	Yield
Stage #1: 5-acetamido-2,4,6-triiodo-1,3-phthalamide; epichlorohydrin With 1-hexyl-3-methylimidazolium hexafluorophosphate at 80℃; for 3h; Stage #2: With water at 30℃; for 5h; Reagent/catalyst; Temperature;	97%

: 31122-75-5
5-acetamido-2,4,6-triiodoisophthaloyl dichloride

5-(acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide sodium salt: 5-(acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide sodium salt

: 616-30-8, 13552-31-3
3-Amino-1,2-propanediol

: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

Conditions

Conditions	Yield
With hydrogenchloride In methanol; water; 2,4-dichlorophenoxyacetic acid dimethylamine	92%

: 66108-95-0
iohexol

: 96-24-2
3-monochloro-1,2-propanediol

: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

Conditions

Conditions	Yield
With lithium hydroxide In methanol	92%

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

: 108-24-7
acetic anhydride

A: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

B: 3-(3-acetamido-5-((2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl)-2,4,6-triiodobenzamido)-propane-1,2-diyl diacetate

C: 5-acetamido-N,N′-bis-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-2,4,6-triiodoisophthaldiamide

D: 3-acetamido-N-(2,3-dihydroxypropyl)-5-(5-hydroxymethyl-2,2-dimethyloxazolidine-3-carbonyl)-2,4,6-triiodobenzamide

E: 3-acetamido-N-(2,3-dihydroxypropyl)-5-(5-hydroxymethyl-2,2-dimethyloxazolidine-3-carbonyl)-2,4,6-triiodobenzamide

Conditions

Conditions	Yield
Stage #1: 5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide; acetic anhydride With toluene-4-sulfonic acid In acetone for 0.25h; Reflux; Stage #2: With sodium hydroxide In water; acetone	A 70% B 32% C 17% D n/a E n/a

...Expand

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

: 108-24-7
acetic anhydride

A: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

B: 3-acetamido-N-(2,3-dihydroxypropyl)-5-(5-hydroxymethyl-2,2-dimethyloxazolidine-3-carbonyl)-2,4,6-triiodobenzamide

C: 3-acetamido-N-(2,3-dihydroxypropyl)-5-(5-hydroxymethyl-2,2-dimethyloxazolidine-3-carbonyl)-2,4,6-triiodobenzamide

Conditions

Conditions	Yield
Stage #1: 5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide; acetic anhydride With toluene-4-sulfonic acid In acetone for 0.25h; Reflux; Stage #2: With sodium hydroxide In water; acetone Stage #3: With sulfuric acid In water; acetone pH=0;	A 70% B n/a C n/a

: 76820-35-4
5-Amino-N,N'-bis[2,3-dihydroxypropyl]-1,3-benzenedicarboxamide

: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: Iodine monochloride / 6 h / 50 °C 2: sulfuric acid / water / 50 - 100 °C 3: sodium hydroxide; water / 20 °C / pH 9 - 11 View Scheme

: 76820-34-3
5-nitro-N,N'-bis-(2,3-dihydroxypropyl)isophthalamide

: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 5%-palladium/activated carbon; hydrogen / 70 °C / 9000.9 Torr / Autoclave 2: Iodine monochloride / 6 h / 50 °C 3: sulfuric acid / water / 50 - 100 °C 4: sodium hydroxide; water / 20 °C / pH 9 - 11 View Scheme

: 13290-96-5
dimethyl 5-nitroisophthalate

: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: sodium methylate / methanol / 20 - 50 °C 2: 5%-palladium/activated carbon; hydrogen / 70 °C / 9000.9 Torr / Autoclave 3: Iodine monochloride / 6 h / 50 °C 4: sulfuric acid / water / 50 - 100 °C 5: sodium hydroxide; water / 20 °C / pH 9 - 11 View Scheme

: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

: 106-89-8
epichlorohydrin

A: 66108-95-0
iohexol

B: 92339-11-2
iodixanol

Conditions

Conditions	Yield
With hydrogenchloride; boric acid; potassium hydroxide In water pH=10 - 11; Product distribution / selectivity; Industry scale;	A 7.5% B 86.3%
Stage #1: N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide With sodium hydroxide In methanol at 45℃; Stage #2: epichlorohydrin With hydrogenchloride In methanol at 20℃; for 48h; Product distribution / selectivity;	A 7.42% B 52.1%
With hydrogenchloride; sodium hydroxide In water at 20℃; for 48h; pH=12.2 - 12.7;	A 5.1% B 43.5%

: 80044-09-3
1-azido-2,3-epoxypropane

: 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide

: 1309926-44-0
C19H25I3N6O8

Conditions

Conditions	Yield
With boric acid; sodium hydroxide In methanol; water at 40℃; for 6h;	70%

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

The Molecular Structure of 1,3-Benzenedicarboxamide,5-(acetylamino)-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- (CAS NO.31127-80-7):

Empirical Formula: C₁₆H₂₀I₃N₃O₇
Molecular Weight: 747.0593
Product Categories: Amines;Aromatics
Appearance: Whitye To Off-White Solid
Nominal Mass: 747 Da
Average Mass: 747.0593 Da
Monoisotopic Mass: 746.843505 Da
Index of Refraction: 1.736
Molar Refractivity: 131.079 cm³
Molar Volume: 326.231 cm³
Surface Tension: 83.09 dyne/cm
Density: 2.29 g/cm³
Flash Point: 405.018 °C
Enthalpy of Vaporization: 114.149 kJ/mol
Boiling Point: 746.085 °C at 760 mmHg

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

1,3-Benzenedicarboxamide,5-(acetylamino)-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- (CAS NO.31127-80-7) is used as imaging agent and intermediate of iohexol.

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

1,3-Benzenedicarboxamide,5-(acetylamino)-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- (CAS NO.31127-80-7) is also called as Iohexol intermediate ; H ydrolysate ; 5-(Acetamido)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide ; 5-(Acetylamino)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide ; 5-(Acetamido)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiono-1,3-benzenedicarboxamide ; 5-(Acetamido)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiono-1,3-benzenedicarboxami ; 5-Acetylamido-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide ; 5-Acetylamino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide .

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