CAS No.76801-93-9,5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76801-93-9
Name:	5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
Article Data:	14

Formula:	C₁₄H₁₈I₃N₃O₆
Molecular Weight:	705.027
Synonyms:	1,3-Benzenedicarboxamide,5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- (9CI);3,5-Bis(2,3-dihydroxypropylaminocarbonyl)-2,4,6-triiodoaniline;5-Amino-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide;5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide;
EINECS:	1312995-182-4
Density:	2.386 g/cm³
Melting Point:	195 °C (dec.)
Boiling Point:	684.911 °C at 760 mmHg
Flash Point:	368.021 °C
Appearance:	carnation crystalline powder
PSA:	165.14000
LogP:	0.61160

Synthetic route

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

: sodium phosphate

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

Conditions

Conditions	Yield
In water	86%

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

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

Conditions

Conditions	Yield
With potassium iodate; sulfuric acid; iodine; sodium sulfate In water at 65 - 80℃; for 47h;	86%
With Iodine monochloride In water Product distribution / selectivity; Industry scale;
With Iodine monochloride In water Product distribution / selectivity; Industry scale;
With Iodine monochloride at 50℃; for 6h;

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

: 37441-29-5
5-amino-2,4,6-triiodoisophthalic acid dichloride

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

Conditions

Conditions	Yield
In N,N-dimethyl acetamide for 16h; Ambient temperature;
With triethylamine In N,N-dimethyl acetamide at 50℃; for 3.5h; Cooling with ice;

: 99-31-0
5-aminoisophthalic acid

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 74 percent / aq. potassium iododichloride / H2O / 18 h / 55 - 60 °C 2: 92 percent / thionyl chloride 3: N,N-dimethyl-acetamide / 16 h / Ambient temperature View Scheme

: 35453-19-1
2,4,6-triiodo-5-aminoisophthalic acid

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 92 percent / thionyl chloride 2: N,N-dimethyl-acetamide / 16 h / Ambient temperature View Scheme
Multi-step reaction with 2 steps 1: thionyl chloride / ethyl acetate / 20 h / 70 - 80 °C 2: triethylamine / N,N-dimethyl acetamide / 3.5 h / 50 °C / Cooling with ice View Scheme

: 203515-86-0
5-amino-N,N'-bis(2,3-dihydroxypropyl)isophthalamide hydrochloride

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

Conditions

Conditions	Yield
With Iodine monochloride at 60 - 85℃; pH=3 - 0.5;
With Iodine monochloride; sodium hydroxide In water at 65 - 80℃; pH=2 - 3;
With Iodine monochloride; sodium hydroxide In water at 20 - 80℃; pH=2 - 3;

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

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

Conditions

Conditions	Yield
	9.3 g (76%)
Multi-step reaction with 2 steps 1: 5%-palladium/activated carbon; hydrogen / 70 °C / 9000.9 Torr / Autoclave 2: Iodine monochloride / 6 h / 50 °C View Scheme

: 13290-96-5
dimethyl 5-nitroisophthalate

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium methylate / methanol / 80 h 2: hydrogen / water / 10 h / 11251.1 Torr 3: iodine; potassium iodate; sodium sulfate; sulfuric acid / water / 47 h / 65 - 80 °C View Scheme
Multi-step reaction with 3 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 View Scheme

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

: 108-24-7
acetic anhydride

: 76801-94-0
5-amino-N,N'-bis[2,3-bis(acetyloxy)propyl]2,4,6-triiodo-1,3-benzenedicarboxamide

Conditions

Conditions	Yield
With pyridine at 0 - 20℃;	100%
With dmap In ethyl acetate for 2h; Reflux;	90%
With pyridine for 6h; Ambient temperature; Yield given;
70 deg C, 2 h; 80 deg C, 3 h; rt, 15 h;
With pyridine

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

: 79-04-9
chloroacetyl chloride

: 77203-11-3
5-chloroacetamido-N,N'-bis-(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

Conditions

Conditions	Yield
Stage #1: 5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide; chloroacetyl chloride; 1-methyl-pyrrolidin-2-one at 35 - 50℃; for 6h; Stage #2: With water Product distribution / selectivity;	97%
In N,N-dimethyl acetamide at 10 - 50℃; for 3.5h;	90%
In N,N-dimethyl acetamide at 10 - 50℃; for 3.5h;	90%

Raw Materials

616-30-8

99-31-0

Downstream Products

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Specification

The 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide, with the CAS registry number 76801-93-9, is also known as Iohexol Intermediate.It belongs to the product Organic matters,Pharmaceutical Intermediates.This chemical's molecular formula is C₁₄H₁₈I₃N₃O₆and molecular weight is 705.02. What's more,Its systematic name is 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide.

Physical properties about 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide are: (1)ACD/LogP: -1.144; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.14; (4)ACD/LogD (pH 7.4): -1.14; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 5.69; (8)ACD/KOC (pH 7.4): 5.68; (9)#H bond acceptors: 9; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.756; (13)Molar Refractivity: 121.044 cm³; (14)Molar Volume: 295.429 cm³; (15)Polarizability: 47.985×10^-24 cm³ ; (16)Surface Tension: 88.8580017089844 dyne/cm; (17)Density: 2.386 g/cm³; (18)Flash Point: 368.021 °C; (19)Enthalpy of Vaporization: 105.499 kJ/mol; (20)Boiling Point: 684.911 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:OC(=O)CCCCCCCC(O)=O.CCC(N)CO;
(2)Std. InChI:InChI=1S/C9H16O4.C4H11NO/c10-8(11)6-4-2-1-3-5-7-9(12)13;1-2-4(5)3-6/h1-7H2,(H,10,11)(H,12,13);4,6H,2-3,5H2,1H3;
(3)Std. InChIKey:PBCKWJLVNREVRQ-UHFFFAOYSA-N.