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Cas Database |
| Name |
Iohexol |
EINECS | 266-164-2 |
| CAS No. | 66108-95-0 | Density | 2.2 g/cm3 |
| PSA | 199.89000 | LogP | -0.84570 |
| Solubility | N/A | Melting Point |
254-256 °C |
| Formula | C19H26I3N3O9 | Boiling Point | 891.5 °C at 760 mmHg |
| Molecular Weight | 821.144 | Flash Point | 493 °C |
| Transport Information | N/A | Appearance | White solid |
| Safety | 22-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Omnipaque R;1,3-Benzenedicarboxamide,5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-(9CI);5-(N-2,3-Dihydroxypropylacetamido)-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide.;Accudenz;Exypaque;Histodenz;Nycodenz;Omnipaque;Omnipaque 140;Omnipaque 240;Omnipaque 300;Omnipaque 350; |
Article Data | 32 |
Iohexol Synthetic route
- 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 | 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% |
- 96-24-2
3-monochloro-1,2-propanediol
- 66108-95-0
iohexol
| Conditions | Yield |
|---|---|
| Stage #1: N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide With sodium hydroxide In 2-(2-methoxyethoxy)ethyl alcohol; water at 44 - 60℃; Stage #2: 3-monochloro-1,2-propanediol In 2-(2-methoxyethoxy)ethyl alcohol; water at 29 - 31℃; for 21h; Stage #3: With hydrogenchloride In 2-(2-methoxyethoxy)ethyl alcohol; water pH=4 - 5; Product distribution / selectivity; | |
| Stage #1: N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide With sodium hydroxide In 2-(2-methoxyethoxy)ethyl alcohol; water at 44 - 60℃; Stage #2: 3-monochloro-1,2-propanediol In 2-(2-methoxyethoxy)ethyl alcohol; water at 29 - 31℃; for 21h; Stage #3: With acetic acid In 2-(2-methoxyethoxy)ethyl alcohol; water Product distribution / selectivity; |
- 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide
- 96-24-2
3-monochloro-1,2-propanediol
- 71-36-3
butan-1-ol
- 66108-95-0
iohexol
| Conditions | Yield |
|---|---|
| With sodium hydroxide; Ca(OH)2 In water | |
| With sodium hydroxide; Ca(OH)2 In water |
- 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide
- 66108-95-0
iohexol
- 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide
- 556-52-5
oxiranyl-methanol
- 66108-95-0
iohexol
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol; dimethyl sulfoxide; isopropyl alcohol | |
| Stage #1: N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide With boric acid; potassium hydroxide In water at 10℃; for 48h; pH=12.4; Stage #2: oxiranyl-methanol In water at 10℃; for 24h; pH=12.6-13; Time; pH-value; |
- 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide
- 96-24-2
3-monochloro-1,2-propanediol
- 66108-95-0
iohexol
| Conditions | Yield |
|---|---|
| With sodium methylate In propylene glycol | |
| Stage #1: N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide With sodium hydroxide In methanol; 1-methoxy-2-propanol at 25 - 45℃; Stage #2: 3-monochloro-1,2-propanediol In methanol; 1-methoxy-2-propanol at 25℃; for 25.5h; Product distribution / selectivity; | |
| Stage #1: N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide With sodium hydroxide In 1-methoxy-2-propanol; water at 25 - 45℃; Stage #2: 3-monochloro-1,2-propanediol In 1-methoxy-2-propanol; water at 35℃; for 27h; Product distribution / selectivity; |
- 31127-80-7
N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide
A
- 66108-95-0
iohexol
B
- 92339-11-2
iodixanol
| Conditions | Yield |
|---|---|
| Stage #1: N,N'-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodoisophthalamide With sodium hydroxide In methanol at 45℃; Stage #2: With hydrogenchloride In methanol; water at 15℃; for 48h; Product distribution / selectivity; |
- 76801-93-9
5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
- 66108-95-0
iohexol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydrogenchloride / water / 26 h / 65 - 70 °C / Green chemistry 2: sodium methylate / methanol / 40 °C / Green chemistry 3: methanol / 72 h / 20 °C / Green chemistry View Scheme | |
| Multi-step reaction with 3 steps 1.1: 65 - 70 °C / Green chemistry 2.1: hydrogenchloride / methanol / 3 h / Green chemistry 3.1: sodium methylate / methanol / 40 °C / Green chemistry 3.2: 72 h / 20 °C / Green chemistry View Scheme | |
| Multi-step reaction with 3 steps 1: sulfuric acid / water / 50 - 100 °C 2: sodium hydroxide; water / 20 °C / pH 9 - 11 3: sodium hydroxide / 1,2-dimethoxyethane / 30 - 100 °C View Scheme |
- 76820-35-4
5-Amino-N,N'-bis[2,3-dihydroxypropyl]-1,3-benzenedicarboxamide
- 66108-95-0
iohexol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: Iodine monochloride / 6 h / 50 °C 2: sulfuric acid / water / 50 - 100 °C 3: sodium hydroxide; water / 20 °C / pH 9 - 11 4: sodium hydroxide / 1,2-dimethoxyethane / 30 - 100 °C View Scheme |
- 76820-34-3
5-nitro-N,N'-bis-(2,3-dihydroxypropyl)isophthalamide
- 66108-95-0
iohexol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 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 5: sodium hydroxide / 1,2-dimethoxyethane / 30 - 100 °C View Scheme |
Iohexol Specification
1. Introduction of Iohexol
Iohexol is a white powder or white Solid, used as imaging agent. The IUPAC Name of this chemical is 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide. Besides, Iohexol belongs to Miscellaneous;Aromatics;Labeling and Diagnostics Reagents;API's. In addition, Iohexol Classification Code is Contrast media; Diagnostic aid [radiopaque medium]; Drug / Therapeutic Agent; Human Data. Its water solubility is 7.96e-01 g/l.
2. Properties of Iohexol
Physical properties about Iohexol are:
(1)H bond acceptors: 12; (2)H bond donors: 8; (3)Freely Rotating Bonds: 18; (4)Polar Surface Area: 116.31Å2; (5)Index of Refraction: 1.724; (6)Molar Refractivity: 148.07 cm3; (7)Molar Volume: 373.1 cm3; (8)Surface Tension: 86.6 dyne/cm; (9)Density: 2.2 g/cm3; (10)Flash Point: 493 °C; (11)Enthalpy of Vaporization: 135.76 kJ/mol; (12)Boiling Point: 891.5 °C at 760 mmHg; (13)Vapour Pressure: 3.95E-34 mmHg at 25°C; (14)Melting point: 254-256°C; (15)Appearance: white powder; (16)Solubility in water Freely soluble.
3. Structure Descriptors of Iohexol
(1)InChI: InChI=1/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
(2)Smiles: c1(N(C[C@@H](CO)O)C(C)=O)c(c(c(I)c(c1I)C(NC[C@@H](CO)O)=O)C(NC[C@@H](CO)O)=O)I
(3)InChIKey: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYSA-N
4. Toxicity of Iohexol
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | > 20gm/kg (20000mg/kg) | Drugs in Japan Vol. -, Pg. 105, 1990. | |
| mouse | LD50 | intraperitoneal | 4300mg/kg (4300mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 1030, 1987. | |
| mouse | LD50 | intravenous | 50gm/kg (50000mg/kg) | Acta Radiologica, Supplementum. Vol. 362, Pg. 73, 1980. | |
| mouse | LD50 | oral | > 20gm/kg (20000mg/kg) | Drugs in Japan Vol. -, Pg. 105, 1990. | |
| rat | LD50 | intraperitoneal | > 2200mg/kg (2200mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 1030, 1987. | |
| rat | LD50 | intravenous | 25235mg/kg (25235mg/kg) | Acta Radiologica, Supplementum. Vol. 370, Pg. 41, 1987. | |
| rat | LD50 | oral | > 20gm/kg (20000mg/kg) | Drugs in Japan Vol. -, Pg. 105, 1990. | |
| women | TDLo | intravenous | 1400mg/kg (1400mg/kg) | KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" | Annals of Internal Medicine. Vol. 107, Pg. 116, 1987. |
5. Safety information of Iohexol
Safety Statements: 22-24/25
S22: Do not breathe dust.
S24/25: Avoid contact with skin and eyes.
WGK Germany: 1
RTECS: CZ2205000
6. Uses of Iohexol
Iohexol is a imaging agent. Iohexol is used in myelography, arthrography, nephroangiography, arteriography, and other radiographic procedures. Its low systemic toxicity is the combined result of low chemotoxicity and low osmolality. Besides, iohexol is also considered a low-osmolality contrast agent.
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