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CAS No.: | 51-68-3 |
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Name: | 2-(Dimethylamino)ethyl (4-chlorphenoxy)acetate |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C12H16ClNO3 |
Molecular Weight: | 257.717 |
Synonyms: | Aceticacid, (4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester (9CI);Acetic acid,(p-chlorophenoxy)-, 2-(dimethylamino)ethyl ester (6CI,8CI);(p-Chlorophenoxy)acetic acid 2-(dimethylamino)ethyl ester;(p-Chlorophenoxy)acetic acid b-(dimethylamino)ethyl ester;2-(Dimethylamino)ethyl(p-chlorophenoxy)acetate;ANP 235;Analux;Cerebon;Cetrexin;Clocete;Dimethylaminoethyl p-chlorophenoxyacetate;EN 1627;Licidril;Meclofenoxane;Meclofenoxate;Meclophenoxate;NSC 169411;Proseryl; |
EINECS: | 200-116-3 |
Density: | 1.179 g/cm3 |
Melting Point: | 138-140 °C |
Boiling Point: | 345.941 °C at 760 mmHg |
Flash Point: | 163.019 °C |
PSA: | 38.77000 |
LogP: | 1.82360 |
Conditions | Yield |
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With triethylamine In chloroform | 78% |
2-(dimethylamino)ethyl phenoxyacetate
meclofenoxate
Conditions | Yield |
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With tetraethylammonium chloride; trichloroacetonitrile In acetonitrile at 23℃; for 2h; Electrochemical reaction; Inert atmosphere; | 52% |
2-(N,N-dimethylamino)ethanol
2-(4-chlorophenoxy)-1,3-propanedioic acid diethyl ester
meclofenoxate
Conditions | Yield |
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With sodium hydride In toluene for 10h; Heating; Yield given; |
Conditions | Yield |
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With toluene-4-sulfonic acid In xylene for 5h; Heating; |
Conditions | Yield |
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In chloroform Ambient temperature; Yield given; |
2-(4-chlorophenoxy)-1,3-propanedioic acid diethyl ester
meclofenoxate
Conditions | Yield |
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Multi-step reaction with 2 steps 1: 72 percent / NaOH / H2O / 2 h / Heating 2: 4-toluenesulfonic acid / xylene / 5 h / Heating View Scheme | |
Multi-step reaction with 3 steps 1: 72 percent / NaOH / H2O / 2 h / Heating 2: SOCl2 / dimethylformamide / 2.5 h / Heating 3: CHCl3 / Ambient temperature View Scheme |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: SOCl2 / dimethylformamide / 2.5 h / Heating 2: CHCl3 / Ambient temperature View Scheme |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: 1.) NaOEt / 1.) EtOH, 40 deg C, 10 min, 2.) 40 - 50 deg C, 9 h 2: NaH / toluene / 10 h / Heating View Scheme | |
Multi-step reaction with 3 steps 1: 1.) NaOEt / 1.) EtOH, 40 deg C, 10 min, 2.) 40 - 50 deg C, 9 h 2: 72 percent / NaOH / H2O / 2 h / Heating 3: 4-toluenesulfonic acid / xylene / 5 h / Heating View Scheme | |
Multi-step reaction with 4 steps 1: 1.) NaOEt / 1.) EtOH, 40 deg C, 10 min, 2.) 40 - 50 deg C, 9 h 2: 72 percent / NaOH / H2O / 2 h / Heating 3: SOCl2 / dimethylformamide / 2.5 h / Heating 4: CHCl3 / Ambient temperature View Scheme |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: SOCl2 View Scheme | |
Multi-step reaction with 3 steps 1: thionyl chloride / 2 h / 75 °C 2: chloroform 3: triethylamine / chloroform View Scheme |
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The Meclofenoxate, with the CAS registry number 51-68-3, is also known as (p-Chlorophenoxy)acetic acid 2-(dimethylamino)ethyl ester. Its EINECS number is 200-116-3. This chemical's molecular formula is C12H16ClNO3 and molecular weight is 257.71. What's more, its systematic name is 2-(Dimethylamino)ethyl (4-chlorophenoxy)acetate. Its classification code is Drug / Therapeutic Agent. This chemical is a drug used to treat the symptoms of senile dementia and Alzheimer's disease. It is an ester of dimethylethanolamine and 4-chlorophenoxyacetic acid. It is generally considered safe. However, possible side effects may include nausea or mild dizziness.
Physical properties of Meclofenoxate are: (1)ACD/LogP: 1.626; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.91; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.47; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 26.57; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 66.487 cm3; (15)Molar Volume: 218.656 cm3; (16)Polarizability: 26.357×10-24cm3; (17)Surface Tension: 39.79 dyne/cm; (18)Density: 1.179 g/cm3; (19)Flash Point: 163.019 °C; (20)Enthalpy of Vaporization: 59.006 kJ/mol; (21)Boiling Point: 345.941 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by esterification between parachlorophenoxyacetic acid and dimethylamine ethanol. Another kind of preparation method is that stir and dropwise add phosphorus oxychloride to the chloroform solution of parachlorophenoxyacetic acid and equimolar triethylamine. The yield is about 54%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(OCC(=O)OCCN(C)C)cc1
(2)Std. InChI: InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3
(3)Std. InChIKey: XZTYGFHCIAKPGJ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 758mg/kg (758mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Farmakologiya i Toksikologiya Vol. 38, Pg. 154, 1975. |
mouse | LD50 | oral | 1750mg/kg (1750mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 386, 1972. | |
rabbit | LD50 | intravenous | 150mg/kg (150mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 386, 1972. | |
rat | LD50 | oral | 2600mg/kg (2600mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 386, 1972. |