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Sodium salicylate(CAS No. 54-21-7)

Sodium salicylate C7H5NaO3 (cas 54-21-7) Molecular Structure

54-21-7 Structure

Identification and Related Records

【Name】
Sodium salicylate
【CAS Registry number】
54-21-7
【Synonyms】
Parbocyl-Rev
CLIN
Kerosal
Sodium 2-hydroxybenzoate
Sodium o-hydroxybenzoate
o-Hydroxybenzoic acid, sodium salt
Salsonin (TN)
Enterosalil
Diuretin
Entrosalyl
Salicylic acid Na+
Aroall
Sodium salicylic acid
Salsonin
Nadisal
Magsalyl
Salisod
Benzoic acid, 2-hydroxy-, monosodium salt
Salicylic acid, sodium salt
Kerasalicyl
Alysine
Sodium salicylate (NaO3C7H5)
Neo-Salicyl
Salicylic acid, monosodium salt
Benzoic acid,2-hydroxy-,compounds,monosodium salt
Sodium salicylate (JP14/USP)
Monosodium salicylate
Glutosalyl
o-Hydroxybenzoic sodium salt
Salicylate, sodium
【EINECS(EC#)】
200-198-0
【Molecular Formula】
C7H5NaO3 (Products with the same molecular formula)
【Molecular Weight】
160.1
【Inchi】
InChI=1/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1
【Canonical SMILES】
C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]
【MOL File】
54-21-7.mol

Chemical and Physical Properties

【Appearance】
white crystals
【Density】
g/cm3
【Melting Point】
200℃
【Boiling Point】
336.3°Cat760mmHg
【Refractive Index】
1.435
【Flash Point】
144.5°C
【Water】
1000 g/L (20℃)
【Solubilities】
1000 g/L (20 &de
【Stability】
Stable. Incompatible with mineral acids, metallic salts, iodine. May be light-sensitive.
【HS Code】
29182100
【Storage temp】
Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
【Computed Properties】
Molecular Weight:160.10257 [g/mol]
Molecular Formula:C7H5NaO3
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Tautomer Count:4
Exact Mass:160.013639
MonoIsotopic Mass:160.013639
Topological Polar Surface Area:60.4
Heavy Atom Count:11
Formal Charge:0
Complexity:138
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22
【Safety Statements 】
26-36
【Sensitive】
Light Sensitive
【Transport】
25kgs
【Specification】

The Sodium salicylate, with the?CAS registry number 54-21-7, is a kind of white powder. This is easily soluble in water(1:0.8,25℃) and glycerol while insoluble in ether, chloroform and? benzene. Being stable chemically while incompatible with mineral acids and metallic salts, this chemical is light-sensitive.

The physical properties of this chemical are as follows: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -1.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53; (13)Flash Point: 144.5 °C; (14)Enthalpy of Vaporization: 61.16 kJ/mol; (15)Boiling Point: 336.3 °C at 760 mmHg; (16)Vapour Pressure: 4.45E-05 mmHg at 25°C; (17)Exact Mass: 160.013639; (18)MonoIsotopic Mass: 160.013639; (19)Topological Polar Surface Area: 60.4; (20)Heavy Atom Count: 11; (21)Complexity: 138.

The production method of this chemical: Add salicylic acid and sodium bicarbonate into the distilled water with the temperature of 60℃, and then add EDTA and sodium hydrosulfite with defined amount; Next heat it to 85℃ and react for about half an hour; Lastly filter the qualified reaction liquid into the fluidized bed and then dry to 85℃ to get this product.

As to its usage, it is widely applied in many ways. It could be used in organic synthetic materials, antiseptic, the reagent testing the gastric acid in the free agents; It could also be used as the drug with the function of being antifebrile and anti-rheumatic. In addition, it is also a potential replacement for aspirin for people sensitive to it.

When you are dealing with this chemical, you should be much more cautious. For one thing, it is irritant to eyes, respiratory system and skin, which may also cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health and it may have risk of serious damage to eyes. Therefore, you should wear suitable protective clothing. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]
(2)InChI: InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1
(3)InChIKey: ABBQHOQBGMUPJH-UHFFFAOYSA-M?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
child TDLo multiple routes 2970mg/kg/13D (2970mg/kg) BEHAVIORAL: EXCITEMENT

GASTROINTESTINAL: NAUSEA OR VOMITING
American Journal of Diseases of Children. Vol. 69, Pg. 37, 1945.
dog LD50 intravenous 562mg/kg (562mg/kg) BEHAVIORAL: ANALGESIA Archives Internationales de Pharmacodynamie et de Therapie. Vol. 149, Pg. 571, 1964.
?
dog LDLo intraperitoneal 990mg/kg (990mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1392, 1935.
dog LDLo oral 450mg/kg (450mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1392, 1935.
dog LDLo subcutaneous 200mg/kg (200mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Revue Medicale de la Suisse Romande. Vol. 15, Pg. 561, 1895.
frog LDLo subcutaneous 250mg/kg (250mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1392, 1935.
guinea pig LDLo intraperitoneal 900mg/kg (900mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1392, 1935.
guinea pig LDLo subcutaneous 800mg/kg (800mg/kg) CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Revue Medicale de la Suisse Romande. Vol. 15, Pg. 561, 1895.
human LDLo oral 700mg/kg (700mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
New England Journal of Medicine. Vol. 232, Pg. 617, 1945.
mouse LD50 intramuscular 760mg/kg (760mg/kg) ? Acta Paediatrica Scandinavica. Vol. 59, Pg. 517, 1970.
?
mouse LD50 intraperitoneal 500mg/kg (500mg/kg) ? Strahlentherapie. Vol. 127, Pg. 245, 1965.
?
mouse LD50 intravenous 500mg/kg (500mg/kg) ? British Patent Document. Vol. #1009195,
mouse LD50 oral 540mg/kg (540mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 572, 1955.
?
mouse LD50 subcutaneous 550mg/kg (550mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 25, 1958.
?
rabbit LD50 intravenous 415mg/kg (415mg/kg) ? Kiso to Rinsho. Clinical Report. Vol. 13, Pg. 791, 1979.
rabbit LD50 oral 1700mg/kg (1700mg/kg) ? Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 205, 1947.
rat LD50 intraperitoneal 542mg/kg (542mg/kg) ? Kiso to Rinsho. Clinical Report. Vol. 13, Pg. 791, 1979.
rat LD50 oral 930mg/kg (930mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989.
women TDLo unreported 1400mg/kg (1400mg/kg) BEHAVIORAL: TOXIC PSYCHOSIS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

SKIN AND APPENDAGES (SKIN): SWEATING: OTHER
JAMA, Journal of the American Medical Association. Vol. 126, Pg. 806, 1944.

【Report】

The Sodium salicylate, with the?CAS registry number 54-21-7, is a kind of white powder. This is easily soluble in water(1:0.8,25℃) and glycerol while insoluble in ether, chloroform and? benzene. Being stable chemically while incompatible with mineral acids and metallic salts, this chemical is light-sensitive.

The physical properties of this chemical are as follows: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -1.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53; (13)Flash Point: 144.5 °C; (14)Enthalpy of Vaporization: 61.16 kJ/mol; (15)Boiling Point: 336.3 °C at 760 mmHg; (16)Vapour Pressure: 4.45E-05 mmHg at 25°C; (17)Exact Mass: 160.013639; (18)MonoIsotopic Mass: 160.013639; (19)Topological Polar Surface Area: 60.4; (20)Heavy Atom Count: 11; (21)Complexity: 138.

The production method of this chemical: Add salicylic acid and sodium bicarbonate into the distilled water with the temperature of 60℃, and then add EDTA and sodium hydrosulfite with defined amount; Next heat it to 85℃ and react for about half an hour; Lastly filter the qualified reaction liquid into the fluidized bed and then dry to 85℃ to get this product.

As to its usage, it is widely applied in many ways. It could be used in organic synthetic materials, antiseptic, the reagent testing the gastric acid in the free agents; It could also be used as the drug with the function of being antifebrile and anti-rheumatic. In addition, it is also a potential replacement for aspirin for people sensitive to it.

When you are dealing with this chemical, you should be much more cautious. For one thing, it is irritant to eyes, respiratory system and skin, which may also cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health and it may have risk of serious damage to eyes. Therefore, you should wear suitable protective clothing. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]
(2)InChI: InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1
(3)InChIKey: ABBQHOQBGMUPJH-UHFFFAOYSA-M?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
child TDLo multiple routes 2970mg/kg/13D (2970mg/kg) BEHAVIORAL: EXCITEMENT

GASTROINTESTINAL: NAUSEA OR VOMITING
American Journal of Diseases of Children. Vol. 69, Pg. 37, 1945.
dog LD50 intravenous 562mg/kg (562mg/kg) BEHAVIORAL: ANALGESIA Archives Internationales de Pharmacodynamie et de Therapie. Vol. 149, Pg. 571, 1964.
?
dog LDLo intraperitoneal 990mg/kg (990mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1392, 1935.
dog LDLo oral 450mg/kg (450mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1392, 1935.
dog LDLo subcutaneous 200mg/kg (200mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Revue Medicale de la Suisse Romande. Vol. 15, Pg. 561, 1895.
frog LDLo subcutaneous 250mg/kg (250mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1392, 1935.
guinea pig LDLo intraperitoneal 900mg/kg (900mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1392, 1935.
guinea pig LDLo subcutaneous 800mg/kg (800mg/kg) CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Revue Medicale de la Suisse Romande. Vol. 15, Pg. 561, 1895.
human LDLo oral 700mg/kg (700mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
New England Journal of Medicine. Vol. 232, Pg. 617, 1945.
mouse LD50 intramuscular 760mg/kg (760mg/kg) ? Acta Paediatrica Scandinavica. Vol. 59, Pg. 517, 1970.
?
mouse LD50 intraperitoneal 500mg/kg (500mg/kg) ? Strahlentherapie. Vol. 127, Pg. 245, 1965.
?
mouse LD50 intravenous 500mg/kg (500mg/kg) ? British Patent Document. Vol. #1009195,
mouse LD50 oral 540mg/kg (540mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 572, 1955.
?
mouse LD50 subcutaneous 550mg/kg (550mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 25, 1958.
?
rabbit LD50 intravenous 415mg/kg (415mg/kg) ? Kiso to Rinsho. Clinical Report. Vol. 13, Pg. 791, 1979.
rabbit LD50 oral 1700mg/kg (1700mg/kg) ? Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 205, 1947.
rat LD50 intraperitoneal 542mg/kg (542mg/kg) ? Kiso to Rinsho. Clinical Report. Vol. 13, Pg. 791, 1979.
rat LD50 oral 930mg/kg (930mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989.
women TDLo unreported 1400mg/kg (1400mg/kg) BEHAVIORAL: TOXIC PSYCHOSIS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

SKIN AND APPENDAGES (SKIN): SWEATING: OTHER
JAMA, Journal of the American Medical Association. Vol. 126, Pg. 806, 1944.

Use and Manufacturing

【Usage】

An analgesic and antipyretic.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Anti-inflammatory agents that are not steroids. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They are used primarily in the treatment of chronic arthritic conditions and certain soft tissue disorders associated with pain and inflammation. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. Certain NSAIDs also may inhibit lipoxygenase enzymes or TYPE C PHOSPHOLIPASES or may modulate T-cell function. (AMA Drug Evaluations Annual, 1994, p 1814-5)
- Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.

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