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13087-53-1

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Basic Information
CAS No.: 13087-53-1
Name: 1-deoxy-1-(methylamino)-D-glucitol 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoate
Molecular Structure:
Molecular Structure of 13087-53-1 (1-deoxy-1-(methylamino)-D-glucitol 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoate)
Formula: C11H9I3N2O4•C7H17NO5
Molecular Weight: 809.133
Boiling Point: 967.6°C at 760 mmHg
Flash Point: 539°C
Safety: Poison intracerebral routes. Human systemic effects: convulsions. When heated to decomposition it emits very toxic fumes of NOx and I−.
PSA: 215.66000
LogP: 0.77350
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Chemistry

IUPAC: 3-Acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;6-(methylamino)hexane-1,2,3,4,5-pentol
 Iothalamate methylglucamine with CAS NO. of 13087-53-1 is also called for  Conray ; Conray 280 ; Conray 30 ; Conray 43 ; Conray 60 ; Conray meglumin ; Conray meglumine 282 ; Contrix 28 ; Cysto-Conray ; Cysto-conray II ; EINECS 235-998-9 ; Iotalamate de methylglucamine ; Iothalamate meglumine ; Iothalamate methylglucamine salt ; Iothalamic acid N-methylgucamine salt ; Jotalamsaeure methylglucaminesalz ; Meglumine conray ; Meglumine iotalamate ; Meglumine iothalamate ; Meglumine isothalamate ; Methylglucamine iotalamate ; Methylglucamine iothalamate ; 1-Deoxy-1-(methylamino)-D-glucitol 5-acetamido-2,4,6-triiodo-N-methylisophthalamate (salt) ; Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1) and so on.
Molecular Weight: 809.12
Molecular Formula: C18H26I3N3O9
ACD/LogP: -0.37 
ACD/LogD (pH 5.5): -3.51 
ACD/LogD (pH 7.4): -3.52 
ACD/BCF (pH 5.5): 1 
ACD/BCF (pH 7.4): 1 
ACD/KOC (pH 5.5): 1 
ACD/KOC (pH 7.4): 1 
H bond acceptors: 6 
H bond donors: 3 
Freely Rotating Bonds: 3 
Heavy Atom Count: 33
Formal Charge: 0
Complexity: 555
Isotope Atom Count: 0
Defined Atom StereoCenter Count: 0
Undefined Atom StereoCenter Count: 4
Defined Bond StereoCenter Count: 0
Undefined Bond StereoCenter Count: 0
Covalently-Bonded Unit Count: 2
Flash Point: 268.4°C 
Enthalpy of Vaporization: 83.5 kJ/mol 
Boiling Point: 520.2°C at 760 mmHg 
Vapour Pressure: 1.2E-11 mmHg at 25°C 
The molecular structure of  Iothalamate methylglucamine with CAS NO. of  13087-53-1:

Uses

 Iothalamate methylglucamine (CAS NO. 13087-53-1) is used as therapeutic agent.

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 intraperitoneal 14gm/kg (14000mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES		 Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 222, 1965.
mouse LD50 intracrebral 220mg/kg (220mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 222, 1965.
mouse LD50 intraperitoneal 22741mg/kg (22741mg/kg)   Acta Radiologica, Supplementum. Vol. 335, Pg. 5, 1973.
mouse LD50 intravenous 8100mg/kg (8100mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES		 Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 222, 1965.
rabbit LD50 intravenous 18065mg/kg (18065mg/kg)   Acta Radiologica, Supplementum. Vol. 335, Pg. 5, 1973.
rat LD50 intracrebral 205mg/kg (205mg/kg)   Drugs in Japan Vol. 6, Pg. 64, 1982.
rat LD50 intraperitoneal 19800mg/kg (19800mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES		 Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 222, 1965.
rat LD50 intravenous 10500mg/kg (10500mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES		 Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 222, 1965.
rat LD50 unreported 13600mg/kg (13600mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 26, Pg. 921, 1984.
women TDLo intracrebral 20mg/kg (20mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Anaesthesia. Vol. 27, Pg. 454, 1972.

Safety Profile

Poison intracerebral routes. Human systemic effects: convulsions. When heated to decomposition it emits very toxic fumes of NOx and I−.