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CAS No.: | 5003-48-5 |
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Name: | BENORILATE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C17H15NO5 |
Molecular Weight: | 313.31 |
Synonyms: | Salicylicacid acetate, ester with 4'-hydroxyacetanilide (7CI,8CI);Acetanilide,4'-hydroxy-, salicylate (ester) acetate (ester) (8CI);4-Acetaminophenyl 2-acetoxybenzoate;Acetylsalicylic acidparacetamol ester;Aspirin acetaminophen ester;Benortan;Fenasprate;Quinexin;p-Acetamidophenyl acetylsalicylate;p-N-Acetylaminophenyl acetylsalicylate; |
EINECS: | 225-674-5 |
Density: | 1.286 g/cm3 |
Melting Point: | 177-181 °C |
Boiling Point: | 537.8 °C at 760 mmHg |
Flash Point: | 279 °C |
Solubility: | 20mg/L(21 oC) |
PSA: | 81.70000 |
LogP: | 2.86250 |
The CAS registry number of Selipran is 5003-48-5. Its EINECS registry number is 225-674-5. The IUPAC name is (4-acetamidophenyl) 2-acetyloxybenzoate. In addition, the molecular formula is C17H15NO5 and the molecular weight is 313.30. It is also called p-acetamidophenyl acetylsalicylate. And it is an ester of aspirin and paracetamol with analgesic, antipyretic. It can be used in the treatment of rheumatoid diseases. What's more, it should be stored in sealed container, and put them in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.15; (2)ACD/LogD (pH 5.5): 2.15; (3)ACD/LogD (pH 7.4): 2.15; (4)ACD/BCF (pH 5.5): 25.35; (5)ACD/BCF (pH 7.4): 25.35; (6)ACD/KOC (pH 5.5): 352.05; (7)ACD/KOC (pH 7.4): 352.05; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 72.91 Å2; (12)Index of Refraction: 1.601; (13)Molar Refractivity: 83.51 cm3; (14)Molar Volume: 243.5 cm3; (15)Polarizability: 33.1 ×10-24cm3; (16)Surface Tension: 50.7 dyne/cm; (17)Density: 1.286 g/cm3; (18)Flash Point: 279 °C; (19)Enthalpy of Vaporization: 81.48 kJ/mol; (20)Boiling Point: 537.8 °C at 760 mmHg; (21)Vapour Pressure: 1.23E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc2ccccc2C(=O)Oc1ccc(NC(=O)C)cc1)C
(2)InChI: InChI=1/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
(3)InChIKey: FEJKLNWAOXSSNR-UHFFFAOYAE
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1255mg/kg (1255mg/kg) | United States Patent Document. Vol. #3431293, | |
mouse | LD50 | oral | 1551mg/kg (1551mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 1692, 1978. | |
rat | LD50 | intraperitoneal | 1830mg/kg (1830mg/kg) | United States Patent Document. Vol. #3431293, | |
rat | LD50 | oral | 3500mg/kg (3500mg/kg) | European Patent Application. Vol. #0080609, | |
women | TDLo | unreported | 1280mg/kg/8D- (1280mg/kg) | BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | British Medical Journal. Vol. 288, Pg. 1344, 1984. |