CAS No.737-31-5,Benzoic acid,3,5-bis(acetylamino)-2,4,6-triiodo-, sodium salt (1:1) Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	737-31-5
Name:	Benzoic acid,3,5-bis(acetylamino)-2,4,6-triiodo-, sodium salt (1:1)
Article Data:	2
Cas Database

Formula:	C11H9 I3 N2 O4 . Na
Molecular Weight:	635.899
Synonyms:	Benzoicacid, 3,5-bis(acetylamino)-2,4,6-triiodo-, monosodium salt (9CI); Benzoic acid,3,5-diacetamido-2,4,6-triiodo-, monosodium salt (8CI); Benzoic acid,3,5-diacetamido-2,4,6-triiodo-, sodium salt (6CI);3,5-Diacetamido-2,4,6-triiodobenzoic acid sodium salt; Diatrizoate sodium;Hypaque; Hypaque 50; Hypaque sodium; Radioselectan; Sodium3,5-diacetamido-2,4,6-triiodobenzoate; Sodium amidotrizoate; Sodiumdiatrizoate; Triombrin; Triombrine; Urografic acid sodium salt; Urografin S;Urographing 370; Urovist 300
EINECS:	212-004-1
Density:	N/A
Melting Point:	261-262° (dec)
Boiling Point:	614.1 °C at 760 mmHg
Flash Point:	325.2 °C
Solubility:	H₂O: 0.35 g/mL, slightly turbid, colorless
Appearance:	N/A
Hazard Symbols:	Xn
Risk Codes:	42/43
Safety:	36
Transport Information:	N/A
PSA:	98.33000
LogP:	1.92670

Synthetic route

: 117-96-4
diatrizoic acid

: 737-31-5
sodium diatrizoate

Conditions

Conditions	Yield
With sodium carbonate In water

: 737-31-5
sodium diatrizoate

: 105-39-5
chloroacetic acid ethyl ester

: Ethyl (3,5-bis(acetylamino)-2,4,6-triiodobenzoyloxy)acetate

Conditions

Conditions	Yield
In N,N-dimethyl-formamide	76%
In N,N-dimethyl-formamide	76%
In N,N-dimethyl-formamide	76%
In N,N-dimethyl-formamide for 6h;

: 5324-30-1
diethyl 2-bromoethylphosphonate

: 737-31-5
sodium diatrizoate

: diethyl 2-(3,5-bis-acetylamino-2,4,6-triiodobenzoyloxy)ethylphosphonate

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 20℃; for 12h;	41%

: C57H88BrNO14

: 737-31-5
sodium diatrizoate

: C68H96I3N3O18

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 18 - 25℃;	10%

: 737-31-5
sodium diatrizoate

: 824-94-2
p-methoxybenzyl chloride

: 3,5-Bis-acetylamino-2,4,6-triiodo-benzoic acid 4-methoxy-benzyl ester

Conditions

Conditions	Yield
In N,N-dimethyl-formamide

: diisopropyl 2-bromo-2-methylmalonate

: 737-31-5
sodium diatrizoate

: 181827-33-8
Propanedioic acid, [[3,5-bis(acetylamino)-2,4,6-triiodobenzoyl]oxy]methyl-bis(1-methylethyl)ester

Conditions

Conditions	Yield
With potassium hydrogencarbonate In water; dimethyl sulfoxide; N,N-dimethyl-formamide; isopropyl alcohol	255 g (51%)

: 737-31-5
sodium diatrizoate

: 7440-44-0
pyrographite

: 533-68-6
2-bromobutyric acid ethyl ester

: ethyl 2-(3,5-bis(acetylamino)-2,4,6-triiodobenzoyloxy)butyrate

Conditions

Conditions	Yield
With ammonium hydroxide In N,N-dimethyl-formamide	121 g (66%)
With ammonium hydroxide In N,N-dimethyl-formamide	121 g (66%)

...Expand

chloroform-isopropanol: chloroform-isopropanol

: 737-31-5
sodium diatrizoate

: 824-94-2
p-methoxybenzyl chloride

: 3,5-Bis-acetylamino-2,4,6-triiodo-benzoic acid 4-methoxy-benzyl ester

Conditions

Conditions	Yield
In water; N,N-dimethyl-formamide
In water; N,N-dimethyl-formamide

...Expand

: 737-31-5
sodium diatrizoate

: C11H11N2O4(1-)

Conditions

Conditions	Yield
With hydrogen at 21℃; Mechanism; Reagent/catalyst; Concentration;

: 737-31-5
sodium diatrizoate

: 5505-16-8
3,5-diamino-2,4,6-triiodobenzoic acid

Conditions

Conditions	Yield
With hydrogenchloride In water for 6h; Reflux;
With hydrogenchloride In water for 6h; Reflux;

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Chemistry

IUPAC Name: Sodium 3,5-diacetamido-2,4,6-triiodobenzoate
Synonyms of Sodium amidotrizoate (CAS NO.737-31-5): Sodium amidotrizoate ; 3,5-Diacetamido-2,4,6-triiodobenzoic acid sodium salt
Molecular Structure :
Molecular Formula :C₁₁H₈I₃N₂NaO₄
Molecular Weight : 635.90
CAS NO:737-31-5
H bond acceptors: 6
H bond donors: 3
Freely Rotating Bonds: 3
Polar Surface Area: 77.92 Å²
EINECS : 212-004-1
Mol File: 737-31-5.mol
Flash Point: 325.2 °C
Enthalpy of Vaporization: 95.8 kJ/mol
Boiling Point: 614.1 °C at 760 mmHg
Vapour Pressure: 6.19E-16 mmHg at 25°C
Solubility : H₂O: 0.35 g/mL, slightly turbid, colorless
Product Categories of of Sodium amidotrizoate (CAS NO.737-31-5): Organics
SMILES: [Na+].Ic1c(c(I)c(c(I)c1NC(=O)C)C([O-])=O)NC(=O)C
InChI: InChI=1/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
InChIKey: ZEYOIOAKZLALAP-REWHXWOFAW
Std. InChI: InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
Std. InChIKey: ZEYOIOAKZLALAP-UHFFFAOYSA-M

Uses

Sodium amidotrizoate (CAS NO.737-31-5) is used as water-soluble contrast agent, excreted from the urine after intravenous administration. it is also commonly used in imaging of urinary tract, renal pelvis, cardiovascular and cerebral angiography.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	intravenous	11300mg/kg (11300mg/kg)		Compilation of LD50 Values of New Drugs.
dog	LD50	intravenous	13200mg/kg (13200mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: NAUSEA OR VOMITING	Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 394, 1956.
mouse	LD50	intramuscular	20349mg/kg (20349mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 117, Pg. 307, 1956.
mouse	LD50	intraperitoneal	> 5gm/kg (5000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Toksikologicheskii Vestnik. Vol. (3), Pg. 46, 1994.
mouse	LD50	intravenous	14gm/kg (14000mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 394, 1956.
mouse	LD50	oral	> 7gm/kg (7000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Toksikologicheskii Vestnik. Vol. (3), Pg. 46, 1994.
rabbit	LD50	intravenous	12200mg/kg (12200mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 394, 1956.
rat	LD50	intraperitoneal	> 5gm/kg (5000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Toksikologicheskii Vestnik. Vol. (3), Pg. 46, 1994.
rat	LD50	intravenous	11400mg/kg (11400mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 394, 1956.
rat	LD50	oral	> 7gm/kg (7000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Toksikologicheskii Vestnik. Vol. (3), Pg. 46, 1994.

Safety Profile

Hazard Codes: Harmful Xn
Risk Statements: 42/43
R42/43: May cause sensitization by inhalation and skin contact.
Safety Statements: 36
S36: Wear suitable protective clothing.
WGK Germany: 3
RTECS: DG6125000
F: 8-10

Specification

Consumption usage of Sodium amidotrizoate (CAS NO.737-31-5):
1. Retrograde pyelography: 20% 6 ~ 10ml. 2. Urography: 50% 20 ~ 30ml. 3. Cerebral angiography: 45% or less solution of 10ml. 4. Heart and great vessel angiography: 50% 40ml.
Note: Sodium amidotrizoate may cause nausea, vomiting, salivation, dizziness, urticaria and other reactions. It is banned to serious liver and kidney dysfunction, active tuberculosis, hyperthyroidism, and allergic to iodine. The adrenaline is available when allergic reactions and hypotension happen.

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