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16034-77-8

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Basic Information
CAS No.: 16034-77-8
Name: Iocetamic Acid
Molecular Structure:
Molecular Structure of 16034-77-8 (Iocetamic Acid)
Formula: C12H13 I3 N2 O3
Molecular Weight: 613.96
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
EINECS: 240-173-1
Density: 2.416g/cm3
Melting Point: 224-225° (NL 6515305); mp range 191-212° (Korver); Consists of 2 isomers having mps 232° and 200-201°
Boiling Point: 658.2°C at 760 mmHg
Flash Point: 351.9°C
Solubility: Toxicity data
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Stability

    Stable. Incompatible with strong oxidizing agents.

Toxicology

    May be harmful or act as an irritant. Toxicology notfully investigated.

    Toxicity data
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Hazard Symbols: Low toxicity by ingestion.
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−.
PSA: 83.63000
LogP: 3.73740
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Chemistry

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℃

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.

Safety Profile

Moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. Low toxicity by ingestion.

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.