Basic information
- CAS
5003-48-5- Standard SMILES
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1- InChIKey
FEJKLNWAOXSSNR-UHFFFAOYSA-N- Molecular formula
- C17H15NO5
- Average molar mass
- 313.3 g/mol
- Monoisotopic mass
- 313.09502258
Overview
Benorilate is a carbonyl compound.
Names & identifiers
- Preferred name
- Benorylate
- IUPAC
- (4-acetamidophenyl) 2-acetyloxybenzoate
- English name
- BENORILATE
- Molecular formula
- C17H15NO5
- Molecular weight
- 313.3
Names & synonyms
Show more names
Database identifiers
- CAS
5003-48-5- PubChem CID
- 21102
- DTXSID
DTXSID5022649- ChEMBL
CHEMBL162036- ChEBI
CHEBI:135340- UNII
- W1QX9DV96G
- EC Number
- 225-674-5
- Nikkaji
- J8.794G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 442
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 177 · 177-181℃
- Boiling point
- 453.11 °C · 453.11°C (rough estimate)
- Density
- 1.2016 · 1.2016 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 14.17 · 14.17±0.70(Predicted)
- form
- Solid
- color
- White
- Water Solubility
- 20 mg/L · 20mg/L(21 ºC)
- Merck
- 14 · 14,1045
- InChI
- InChI=1S/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)
- InChIKey
- FEJKLNWAOXSSNR-UHFFFAOYSA-N
- SMILES
- C(OC1=CC=C(NC(C)=O)C=C1)(=O)C1=CC=CC=C1OC(C)=O
- CAS DataBase Reference
- 5003 · 5003-48-5(CAS DataBase Reference)
- FDA UNII
- 1 QX9DV96G · W1QX9DV96G
- ATC code
- 2 BA10 · N02BA10
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- RTECS
- 720000 · VO0720000
- HS Code
- 2924.29 · 2924.29.7790
- Toxicity
- 50 in · LD50 in mice, rats (mg/ml): 2000, ~10000 orally; 1255, 1830 i.p. (Robertson)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- rtecs
- VO0720000
- hs_code
- 2924.29.7790
- Toxicity
- LD50 in mice, rats (mg/ml): 2000, ~10000 orally; 1255, 1830 i.p. (Robertson)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. 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.
Applications
DescriptionBenorylate is the acetaminophen ester of acetylsalicylic acid, designed to provide a less irritating form of aspirin. Gastrointestinal blood loss in patients taking benorylate is less than that during therapy with soluble aspirin. Benorylate has been found to be as effective as aspirin for the treatment of chronic rheumatic disorders.
UsesBenorilate is a codrug of Acetylsalicylic Acid (A187780) and Acetaminophen (A161220) and is used as an anti-inflammatory and antipyretic medication.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Additional notes
DefinitionChEBI: Benorilate is a carbonyl compound.
Related reactions
No reaction records under the current filter.
Compound notes
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