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| CAS No.: | 64622-45-3 |
|---|---|
| Name: | 2-pyridylmethyl 2-(4-isobutylphenyl)propionate |
| Molecular Structure: | |
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| Formula: | C19H23 N O2 |
| Molecular Weight: | 297.397 |
| Synonyms: | Ibuprofen piconol;Pimeprofen;Staderm;U 75630;Vesicum; |
| EINECS: | 264-979-8 |
| Density: | 1.0971 (rough estimate) |
| Boiling Point: | 438.9°C (rough estimate) |
| Safety: | Moderately toxic by ingestion, intraperitoneal, and subcutaneous routes. Experimental teratogenic and reproductive effects. A skin and eye irritant. When heated to decomposition it emits toxic fumes of NOx. See also p-ISOBUTYLHYDRATROPIC ACID (IBUPROFEN). |
| PSA: | 39.19000 |
| LogP: | 4.12700 |
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Chemistry
Empirical Formula of Ibuprofen piconol (CAS NO.64622-45-3): C19H23NO2
Molecular Weight: 297.3914 g/mol
Index of Refraction: 1.543
Density: 1.063 g/cm3
Flash Point: 197.5 °C
Enthalpy of Vaporization: 65.41 kJ/mol
Boiling Point: 402.9 °C at 760 mmHg
Vapour Pressure: 1.06E-06 mmHg at 25 °C
Structure of Ibuprofen piconol (CAS NO.64622-45-3):
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IUPAC Name: Pyridin-2-ylmethyl 2-[4-(2-methylpropyl)phenyl]propanoate
Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2
InChI: InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
InChIKey: ACEWLPOYLGNNHV-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 4gm/kg (4000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 691, 1982. | |
| dog | LD50 | subcutaneous | 986mg/kg (986mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 691, 1982. |
| mouse | LD50 | intraperitoneal | 709mg/kg (709mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 691, 1982. |
| mouse | LD50 | oral | 1980mg/kg (1980mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 691, 1982. |
| mouse | LD50 | subcutaneous | 1250mg/kg (1250mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 691, 1982. |
| rat | LD50 | intraperitoneal | 1410mg/kg (1410mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 691, 1982. |
| rat | LD50 | oral | 1440mg/kg (1440mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED CTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 691, 1982. |
| rat | LD50 | subcutaneous | 1400mg/kg (1400mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 691, 1982. |
Safety Profile
Moderately toxic by ingestion, intraperitoneal, and subcutaneous routes. Experimental teratogenic and reproductive effects. A skin and eye irritant. When heated to decomposition Ibuprofen piconol (CAS NO.64622-45-3) emits toxic fumes of NOx. See also p-ISOBUTYLHYDRATROPIC ACID (IBUPROFEN).
Specification
Ibuprofen piconol , its cas register number is 64622-45-3. It also can be called Pimeprofen ; 2-(p-Isobutylphenyl)propionic acid 2-pyridylmethyl ester ; and alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid 2-pyridinylmethyl ester .