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| Name |
Iocetamic acid |
EINECS | 240-173-1 |
| CAS No. | 16034-77-8 | Density | 2.416g/cm3 |
| PSA | 83.63000 | LogP | 3.73740 |
| Solubility |
Stability
Toxicology
Toxicity data |
Melting Point |
224-225° (NL 6515305); mp range 191-212° (Korver); Consists of 2 isomers having mps 232° and 200-201° |
| Formula | C12H13 I3 N2 O3 | Boiling Point | 658.2°C at 760 mmHg |
| Molecular Weight | 613.96 | Flash Point | 351.9°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. Low toxicity by ingestion. When heated to decomposition it emits toxic vapors of NOx and I−. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | Low toxicity by ingestion. |
| Synonyms |
b-Alanine,N-acetyl-N-(3-amino-2,4,6-triiodophenyl)-2-methyl- (8CI); Cholebrine; Cholimil;DRC 1201; Iocetamic acid; MP 620;N-(3-Amino-2,4,6-triiodophenyl)-3-acetamido-2-methylpropionic acid;N-Acetyl-N-(3-amino-2,4,6-triiodophenyl)-2-methyl-b-alanine; N-Acetyl-N-(3-amino-2,4,6-triiodophenyl)-b-aminoisobutyric acid |
Iocetamic acid Chemical Properties
IUPAC Name: 3-[Acetyl-(3-amino-2,4,6-triiodo-phenyl)amino]-2-methyl-propanoic acid
CAS: 16034-77-8
EINECS: 240-173-1
Following is the Molecular Structure of Iocetamic acid (16034-77-8):
SMILES: O=C(O)C(CN(C(=O)C)c1c(I)cc(I)c(c1I)N)C
InChI: InChI=1/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
InChIKey: GSVQIUGOUKJHRC-UHFFFAOYAJ
Std.InChI: InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
Std.InChIKey: GSVQIUGOUKJHRC-UHFFFAOYSA-N
Molecular Formula: C12H13I3N2O3
Molecular Weight: 613.95663
Melting Point:
Boiling Point: 658.2℃ at 760mmHg
Flash Point: 351.9℃
Molar Volume: 254cm3
Density: 2.416g/cm3
Index of Refraction: 1.75
Molar Refractivity: 103.6cm3
Surface Tension: 74dyne/cm
Polarizability: 41.07 10-24cm3
Enthalpy of Vaporization: 101.8kJ/mol
Vapour Pressure: 3.21E-18mmHg at 25℃
Iocetamic acid Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 2500mg/kg (2500mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 13, Pg. 1147, 1971. | |
| mouse | LD50 | intravenous | 410mg/kg (410mg/kg) | Journal of Medicinal Chemistry. Vol. 13, Pg. 997, 1970. | |
| mouse | LD50 | oral | 7900mg/kg (7900mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 13, Pg. 1147, 1971. | |
| mouse | LD50 | subcutaneous | 6gm/kg (6000mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 13, Pg. 1147, 1971. | |
| rat | LD50 | intraperitoneal | 2250mg/kg (2250mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 13, Pg. 1147, 1971. | |
| rat | LD50 | intravenous | 700mg/kg (700mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA | Toxicology and Applied Pharmacology. Vol. 14, Pg. 232, 1969. |
| rat | LD50 | oral | 7100mg/kg (7100mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA GASTROINTESTINAL: OTHER CHANGES | Toxicology and Applied Pharmacology. Vol. 14, Pg. 232, 1969. |
| rat | LD50 | subcutaneous | 3gm/kg (3000mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 13, Pg. 1147, 1971. |
Iocetamic acid Safety Profile
Moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. Low toxicity by ingestion.
Iocetamic acid Specification
Iocetamic acid (16034-77-8),which also can be called for Iocetamic acid (200 mg) ; 3-(Acetyl(3-amino-2,4,6-triiodophenyl)amino)-2-methyl-propanoicaci ; 3-(Acetyl-(3-amino-2,4,6-triiodophenyl)amino)-2-methylpropanoicacid ; 3-(Acetyl-(3-amino-2,4,6-triiodophenyl)amino)-2-methyl-propionicaci ; Cholebrine ; Cholimil ; Colebrina ; DRC1201 .When Iocetamic acid (16034-77-8) was heated,it emits toxic vapors of NOx and I− .This chemical is stable and incompatible with strong oxidizing agents.
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