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Cas Database |
| Name |
5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide |
EINECS | 1312995-182-4 |
| CAS No. | 76801-93-9 | Density | 2.386 g/cm3 |
| PSA | 165.14000 | LogP | 0.61160 |
| Solubility | N/A | Melting Point |
195 °C (dec.) |
| Formula | C14H18I3N3O6 | Boiling Point | 684.911 °C at 760 mmHg |
| Molecular Weight | 705.027 | Flash Point | 368.021 °C |
| Transport Information | N/A | Appearance | carnation crystalline powder |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Article Data | 14 |
5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide Synthetic route
- 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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% |
5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide 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 C14H18I3N3O6 and 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.
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