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| CAS No.: | 637-07-0 |
|---|---|
| Name: | Clofibrate |
| Molecular Structure: | |
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| Formula: | C12H15ClO3 |
| Molecular Weight: | 242.702 |
| Synonyms: | Propionicacid, 2-(p-chlorophenoxy)-2-methyl-, ethyl ester (6CI,8CI);2-(4-Chlorophenoxy)isobutyric acid ethyl ester;2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester;Abitrate;Amotril;Anparton;Arteriosan;Artevil;Ateculon;Ateriosan;Atheropront;Atromidin;Azionyl;Bioscleran;Cartagyl;Claripex;Claripex CPIB;Clobren SF;Clofibrate;Clofinit;ECPIB;EPIB;Ethyl 2-(4-chlorophenoxy)-2-methylpropionate;Ethyl 2-(p-chlorophenoxy)isobutyrate;Ethyl clofibrate;Ethyl p-chlorophenoxyisobutyrate;Ethyl a-(4-chlorophenoxy)-a-methylpropionate;Ethyl a-(4-chlorophenoxy)isobutyrate;Lipavil;Lipavlon;Lipomid;Liprinal;Miscleron;Misclerone;NSC 79389;Neo-Atromid;Normolipol;Recolip;Regelan;Sklerepmexe;Sklerolip;Skleromexe;Ticlobran;Xyduril;p-Chlorophenoxyisobutyric acid ethyl ester; |
| EINECS: | 211-277-4 |
| Density: | 1.148 g/cm3 |
| Melting Point: | <25 °C |
| Boiling Point: | 274.82 °C at 760 mmHg |
| Flash Point: | 115.064 °C |
| Solubility: | Insoluble in water, but soluble in ethanol, acetone, chloroform, ethyl ether |
| Appearance: | Clear colorless oil |
| Hazard Symbols: |
 Xn, N
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| Risk Codes: | 22-37/38-41-51/53-40 |
| Safety: | 26-36/37/39-61-45 |
| Transport Information: | UN 3082 9/PG 3 |
| PSA: | 35.53000 |
| LogP: | 3.06050 |
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Consensus Reports
IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 171.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 24 (1980),p. 39.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 24 (1980),p. 39.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210)
Specification
The Clofibrate, with the CAS registry number 637-07-0, is also known as Clofibrate. It belongs to the product categories of Aromatics Compounds; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; Intracellular receptor. Its EINECS number is 211-277-4. This chemical's molecular formula is C12H15ClO3 and molecular weight is 242.70. What's more, its systematic name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate. Its classification codes are: (1)Anticholesteremic agents; (2)Antihyperlipidemic; (3)Antilipemic agents; (4)Antimetabolites; (5)Drug / Therapeutic Agent; (6)Human Data; (7)Hypolipidemic Agents; (8)Lipid Regulating Agents; (9)Mutation data; (10)Reproductive Effect; (11)Tumor data. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides and light. It is a lipid lowering agent used for controlling the high cholesterol and triacylglyceride level in the blood. It increases lipoprotein lipase activity to promote the conversion of VLDL to LDL, and hence reduce the level of VLDL. It is proved that it can increase the level of HDL as well.
Physical properties of Clofibrate are: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 523.72; (6)ACD/BCF (pH 7.4): 523.72; (7)ACD/KOC (pH 5.5): 3075.62; (8)ACD/KOC (pH 7.4): 3075.62; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 62.731 cm3; (15)Molar Volume: 211.451 cm3; (16)Polarizability: 24.869×10-24cm3; (17)Surface Tension: 36.17 dyne/cm; (18)Density: 1.148 g/cm3; (19)Flash Point: 115.064 °C; (20)Enthalpy of Vaporization: 51.324 kJ/mol; (21)Boiling Point: 274.82 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25°C.
Uses of Clofibrate: it can be used to produce 2-(4-chloro-phenoxy)-2-methyl-propionic acid by heating. It will need reagent aq. KOH and solvent ethanol with the reaction time of 4 hours. The yield is about 70%.
When you are using this chemical, please be cautious about it as the following:
This chemcial is harmful if swallowed and is irritating to respiratory system and skin. It has a limited evidence of a carcinogenic effect and a risk of serious damage to eyes. This chemical is toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible). You should avoid releasing it to the environment, and you need to refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(OC(C(=O)OCC)(C)C)cc1
(2)Std. InChI: InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
(3)Std. InChIKey: KNHUKKLJHYUCFP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 1280mg/kg (1280mg/kg) | Drugs of the Future. Vol. 4, Pg. 140, 1979. | |
| hamster | LD50 | intraperitoneal | 1260mg/kg (1260mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 31, Pg. 1816, 1981. | |
| hamster | LD50 | oral | 2400mg/kg (2400mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 31, Pg. 1816, 1981. | |
| mammal (species unspecified) | LD50 | oral | 3gm/kg (3000mg/kg) | Drugs of the Future. Vol. 4, Pg. 140, 1979. | |
| man | TDLo | oral | 1071ug/kg (1.071mg/kg) | BEHAVIORAL: TREMOR | Neurology. Vol. 37, Pg. 881, 1987. |
| man | TDLo | oral | 171mg/kg/6D-I (171mg/kg) | MUSCULOSKELETAL: OTHER CHANGES BEHAVIORAL: MUSCLE WEAKNESS | Israel Journal of Medical Sciences. Vol. 20, Pg. 1082, 1984. |
| man | TDLo | oral | 4232mg/kg/57W (4232mg/kg) | MUSCULOSKELETAL: OTHER CHANGES BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Japanese Journal of Medicine. Vol. 29, Pg. 545, 1990. |
| mouse | LD50 | intraperitoneal | 540mg/kg (540mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 31, Pg. 1816, 1981. | |
| mouse | LD50 | intravenous | > 500mg/kg (500mg/kg) | Drugs in Japan Vol. -, Pg. 341, 1990. | |
| mouse | LD50 | oral | 1220mg/kg (1220mg/kg) | Chemical and Pharmaceutical Bulletin. Vol. 32, Pg. 1568, 1984. | |
| mouse | LD50 | unreported | 1500mg/kg (1500mg/kg) | British UK Patent Application. Vol. #2041937, | |
| rabbit | LD50 | oral | 1370mg/kg (1370mg/kg) | Drugs of the Future. Vol. 4, Pg. 140, 1979. | |
| rat | LD50 | intraperitoneal | 910mg/kg (910mg/kg) | Journal Europeen de Toxicologie. Vol. 5, Pg. 239, 1972. | |
| rat | LD50 | oral | 940mg/kg (940mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: ATAXIA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Archivos de Farmacologia y Toxicologia. Vol. 6, Pg. 255, 1980. |
| rat | LD50 | unreported | 1500mg/kg (1500mg/kg) | United States Patent Document. Vol. #4412998, | |
| women | TDLo | oral | 80mg/kg/2D-I (80mg/kg) | New England Journal of Medicine. Vol. 301, Pg. 1345, 1979. |