3,5-diacetamido-2,4,6-triiodobenzoic acid (CAS 117-96-4) — formula C11H9I3N2O4, molecular weight 613.91; category organic chemicals.
| CAS Number | 117-96-4 |
|---|---|
| Molecular Formula | C11H9I3N2O4 |
| Molecular Weight | 613.91 |
| Melting Point | >250 |
| LogP | 3.3 |
| Applications | Uses: Density gradient reagent for blood cell separation., Sodium diatrizoate, MEDICATION, MEDICATION (VET), Use (kg) in Switzerland (2009): >25, Use (kg, approx.) in Germany (2009): >50000, exact) in Germany (2009): 63988, Consumption (g per capita) in Switzerland (2009): 0.0032, Consumption (g per capita, approx.) in Germany (2009): 0.61, exact) in Germany (2009): 0.78, Excretion rate: 1, Calculated removal (%): 1.9, Methods of Manufacturing: Derived from benzoic acid by (1) nitration to the 3, 5-dinitro acid, (2) reduction by means of stannous chloride or other reducing agent to the corresponding diamino acid, (3) iodination with iodine monochloride in acetic acid to the 2, 4, 6-triiodo derivative, or (4) acetylation of the amino groups by use of acetic anhydride., Diatrizoic acid is reacted with equimolar quantity of NaOH, usually in water for injection to produce soln of required concn., Diatrizoic acid is reacted with an equimolar quantity of methylglucamine (meglumine), usually in water for injection, to produce a solution of the required concentration., Diatrizoate meglumine, Formulations, Preparations: 66% (660 mg per mL) of diatrizoate meglumine and 10% (100 mg per mL) of diatrizoate sodium with 36.7% (367 mg per mL) of iodine (Rx), Tradename:, Gastrografin, MD-Gastroview., Diatrizoates, GRADE: USP (as solution for injection), U.S. Production: (1975) GREATER THAN 1.82X10+6 G (SALTS ONLY), (1977) GREATER THAN 9.08X10+5 G (SALTS ONLY), U.S. Imports: (1975) No Data, (1977) No Data, U.S. Exports: (1975) No Data, General Manufacturing Information: Information available in 2005 indicated that Meglumine diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Algeria, Argentina, Australia, Austria, Belgium, Brazil, Canada, Chile, Colombia, Czech Republic, Denmark, Finland, France, Germany, Greece, Hungary, India, Israel, Italy, Luxembourg, Netherlands, New Zealand, Norway, Poland, Portugal, Romania, Russian Federation, Singapore, South Africa, Spain, Sweden, Switzerland, Turkey, United Kingdom, United States, Yugoslavia (1, 2), Meglumine diatrizoate, Information available in 2005 indicated that Sodium diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Algeria, Information available in 2005 indicated that Lysine diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Austria, Hungary (1, Information available in 2005 indicated that Calcium diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Brazil, Spain (1 |
| Category | Organic Chemicals |
Documented applications: Uses: Density gradient reagent for blood cell separation., Sodium diatrizoate, MEDICATION, MEDICATION (VET), Use (kg) in Switzerland (2009): >25, Use (kg, approx.) in Germany (2009): >50000, exact) in Germany (2009): 63988, Consumption (g per capita) in Switzerland (2009): 0.0032, Consumption (g per capita, approx.) in Germany (2009): 0.61, exact) in Germany (2009): 0.78, Excretion rate: 1, Calculated removal (%): 1.9, Methods of Manufacturing: Derived from benzoic acid by (1) nitration to the 3, 5-dinitro acid, (2) reduction by means of stannous chloride or other reducing agent to the corresponding diamino acid, (3) iodination with iodine monochloride in acetic acid to the 2, 4, 6-triiodo derivative, or (4) acetylation of the amino groups by use of acetic anhydride., Diatrizoic acid is reacted with equimolar quantity of NaOH, usually in water for injection to produce soln of required concn., Diatrizoic acid is reacted with an equimolar quantity of methylglucamine (meglumine), usually in water for injection, to produce a solution of the required concentration., Diatrizoate meglumine, Formulations, Preparations: 66% (660 mg per mL) of diatrizoate meglumine and 10% (100 mg per mL) of diatrizoate sodium with 36.7% (367 mg per mL) of iodine (Rx), Tradename:, Gastrografin, MD-Gastroview., Diatrizoates, GRADE: USP (as solution for injection), U.S. Production: (1975) GREATER THAN 1.82X10+6 G (SALTS ONLY), (1977) GREATER THAN 9.08X10+5 G (SALTS ONLY), U.S. Imports: (1975) No Data, (1977) No Data, U.S. Exports: (1975) No Data, General Manufacturing Information: Information available in 2005 indicated that Meglumine diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Algeria, Argentina, Australia, Austria, Belgium, Brazil, Canada, Chile, Colombia, Czech Republic, Denmark, Finland, France, Germany, Greece, Hungary, India, Israel, Italy, Luxembourg, Netherlands, New Zealand, Norway, Poland, Portugal, Romania, Russian Federation, Singapore, South Africa, Spain, Sweden, Switzerland, Turkey, United Kingdom, United States, Yugoslavia (1, 2), Meglumine diatrizoate, Information available in 2005 indicated that Sodium diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Algeria, Information available in 2005 indicated that Lysine diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Austria, Hungary (1, Information available in 2005 indicated that Calcium diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Brazil, Spain (1.
3,5-diacetamido-2,4,6-triiodobenzoic acid is a carbon-based organic compound with CAS registry number 117-96-4 and molecular formula C11H9I3N2O4 (molecular weight 613.91), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 117-96-4
Its molecular formula C11H9I3N2O4 comprises 11 C, 9 H, 3 I, 2 N, 4 O atoms.
Also known as: 3,5-diacetamido-2,4,6-triiodobenzoic acid · 3,5-二乙酰氨基-2,4,6-三碘苯甲酸
Category: organic chemicals
The CAS registry number of 3,5-diacetamido-2,4,6-triiodobenzoic acid is 117-96-4.
Molecular formula C11H9I3N2O4, molecular weight 613.91.
It is also registered under: 3,5-diacetamido-2,4,6-triiodobenzoic acid, 3,5-二乙酰氨基-2,4,6-三碘苯甲酸.
Recorded applications: Uses: Density gradient reagent for blood cell separation., Sodium diatrizoate, MEDICATION, MEDICATION (VET), Use (kg) in Switzerland (2009): >25, Use (kg, approx.) in Germany (2009): >50000, exact) in Germany (2009): 63988, Consumption (g per capita) in Switzerland (2009): 0.0032, Consumption (g per capita, approx.) in Germany (2009): 0.61, exact) in Germany (2009): 0.78, Excretion rate: 1, Calculated removal (%): 1.9, Methods of Manufacturing: Derived from benzoic acid by (1) nitration to the 3, 5-dinitro acid, (2) reduction by means of stannous chloride or other reducing agent to the corresponding diamino acid, (3) iodination with iodine monochloride in acetic acid to the 2, 4, 6-triiodo derivative, or (4) acetylation of the amino groups by use of acetic anhydride., Diatrizoic acid is reacted with equimolar quantity of NaOH, usually in water for injection to produce soln of required concn., Diatrizoic acid is reacted with an equimolar quantity of methylglucamine (meglumine), usually in water for injection, to produce a solution of the required concentration., Diatrizoate meglumine, Formulations, Preparations: 66% (660 mg per mL) of diatrizoate meglumine and 10% (100 mg per mL) of diatrizoate sodium with 36.7% (367 mg per mL) of iodine (Rx), Tradename:, Gastrografin, MD-Gastroview., Diatrizoates, GRADE: USP (as solution for injection), U.S. Production: (1975) GREATER THAN 1.82X10+6 G (SALTS ONLY), (1977) GREATER THAN 9.08X10+5 G (SALTS ONLY), U.S. Imports: (1975) No Data, (1977) No Data, U.S. Exports: (1975) No Data, General Manufacturing Information: Information available in 2005 indicated that Meglumine diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Algeria, Argentina, Australia, Austria, Belgium, Brazil, Canada, Chile, Colombia, Czech Republic, Denmark, Finland, France, Germany, Greece, Hungary, India, Israel, Italy, Luxembourg, Netherlands, New Zealand, Norway, Poland, Portugal, Romania, Russian Federation, Singapore, South Africa, Spain, Sweden, Switzerland, Turkey, United Kingdom, United States, Yugoslavia (1, 2), Meglumine diatrizoate, Information available in 2005 indicated that Sodium diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Algeria, Information available in 2005 indicated that Lysine diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Austria, Hungary (1, Information available in 2005 indicated that Calcium diatrizoate was used in the manufacture of pharmaceutical preparations in the following countries: Brazil, Spain (1.
Category: Organic Chemicals.
Independent reference data for 3,5-diacetamido-2,4,6-triiodobenzoic acid (CAS 117-96-4), compiled from public chemistry databases.
| CAS Registry Number | 117-96-4 |
|---|---|
| PubChem CID | 2140 |
| Molecular formula | C11H9I3N2O4 |
| IUPAC name | 3,5-diacetamido-2,4,6-triiodobenzoic acid |
| UNII (FDA) | 5UVC90J1LK |
| Molecular Weight | 613.91 |
|---|---|
| XLogP3 | 1.8 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 613.7696 |
| Monoisotopic Mass | 613.7696 |
| Topological Polar Surface Area | 95.5 |
| Heavy Atom Count | 20 |
| Melting Point | >250 |
|---|---|
| Melting Point | > 300 °C |
| Solubility | In water, 5.0X10+5 mg/L at 25 °C |
| Solubility | 1.07e-01 g/L |
| LogP | 3.3 |
| LogP | -1.05 |
| Collision Cross Section | 175.26 Ų [M+H]+ |
Diatrizoic acid; 117-96-4; amidotrizoic acid; DIATRIZOATE; Urogranoic acid; Amidotrizoate; Urografin acid; Urotrast; Diat; Diatriazoate; Diatrizoesaure; Acidum amidotrizoicum; 3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid; Acide amidotrizoique; Urothrast; 2,4,6-Triiodo-3,5-diacetamidobenzoic acid
| GHS notification summary | 10% (1 / 10) |
|---|
| GHS notification summary | 10% (1 / 10) |
|---|---|
| Reported hazard statements | H317 (90%), H334 (90%) |
This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.
H317 (90%): May cause an allergic skin reaction [Warning Sensitization, Skin]
3,5-diacetamido-2,4,6-triiodobenzoic acid · CAS 117-96-4 · C11H9I3N2O4. UNII 5UVC90J1LK. Melting Point: >250; Melting Point: > 300 °C; Solubility: In water, 5.0X10+5 mg/L at 25 °C.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 3,5-二乙酰氨基-2,4,6-三碘苯甲酸