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5003-48-5

Basic Information
CAS No.: 5003-48-5
Name: BENORILATE
Article Data: 2
Molecular Structure:
Molecular Structure of 5003-48-5 (BENORILATE)
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
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Specification

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.