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| CAS No.: | 31879-05-7 |
|---|---|
| Name: | Fenoprofen |
| Article Data: | 65 |
| Molecular Structure: | |
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| Formula: | C15H14O3 |
| Molecular Weight: | 242.27 |
| Synonyms: | benzeneacetic acid, α-methyl-3-phenoxy-;2-[3-(phenyloxy)phenyl]propanoic acid;PROGESIC; |
| EINECS: | 250-850-3 |
| Density: | 1.183 g/cm3 |
| Melting Point: | 25°C |
| Boiling Point: | 381.3 °C at 760 mmHg |
| Flash Point: | 141.7 °C |
| Solubility: | 0.1g/L(37 oC) |
| PSA: | 46.53000 |
| LogP: | 3.66700 |
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- Total:36 Page 1 of 1 1
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Specification
The Fenoprofen with the CAS number 31879-05-7 is also called benzeneacetic acid, α-methyl-3-phenoxy-. Both the systematic name and IUPAC name are 2-(3-phenoxyphenyl)propanoic acid. Its molecular formula is C15H14O3. The EINECS registry number is 250-850-3. This chemical decreases inflammation, pain, and fever, probably through inhibition of cyclooxygenase activity and prostaglandin synthesis.
The properties of the chemical are: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 23.46; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 140.29; (8)ACD/KOC (pH 7.4): 2.37; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 68.44 cm3; (15)Molar Volume: 204.7 cm3; (16)Polarizability: 27.13×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Enthalpy of Vaporization: 66.41 kJ/mol; (19)Vapour Pressure: 1.71×10-6 mmHg at 25°C.
Preparation: This chemical can be prepared by 2-(3-phenoxy-phenyl)-propionic acid methyl ester. This reaction needs reagent aq. NaOH, H3O+ at Ambient temperature. The yield is 89%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(c2cc(Oc1ccccc1)ccc2)C
(2)InChI: InChI=1/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)
(3)InChIKey: RDJGLLICXDHJDY-UHFFFAOYAH
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| human | TDLo | oral | 4286ug/kg (4.286mg/kg) | ENDOCRINE: EVIDENCE OF THYROID HYPERFUNCTION | British Medical Journal. Vol. 292, Pg. 1560, 1986. |
| mouse | LD50 | oral | 1400mg/kg (1400mg/kg) | United States Patent Document. Vol. #3985779, | |
| rat | LD | oral | > 200mg/kg (200mg/kg) | GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH | Toxicology and Applied Pharmacology. Vol. 52, Pg. 454, 1980. |
| women | TDLo | oral | 1092mg/kg/13W (1092mg/kg) | KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS KIDNEY, URETER, AND BLADDER: OTHER CHANGES | Mayo Clinic Proceedings. Vol. 55, Pg. 103, 1980. |
| women | TDLo | oral | 9386mg/kg/1Y- (9386mg/kg) | KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS | New England Journal of Medicine. Vol. 301, Pg. 1271, 1979. |