CAS No.51-68-3,2-(Dimethylamino)ethyl (4-chlorphenoxy)acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	51-68-3
Name:	2-(Dimethylamino)ethyl (4-chlorphenoxy)acetate
Article Data:	11

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

Synthetic route

: 3685-84-5
meclofenoxate hydrochloride

: 51-68-3
meclofenoxate

Conditions

Conditions	Yield
With triethylamine In chloroform	78%

: 50837-15-5
2-(dimethylamino)ethyl phenoxyacetate

: 51-68-3
meclofenoxate

Conditions

Conditions	Yield
With tetraethylammonium chloride; trichloroacetonitrile In acetonitrile at 23℃; for 2h; Electrochemical reaction; Inert atmosphere;	52%

: 108-01-0
2-(N,N-dimethylamino)ethanol

: 4122-68-3
4-chlorophenyloxyacetyl chloride

: 51-68-3
meclofenoxate

: 108-01-0
2-(N,N-dimethylamino)ethanol

: 24101-91-5
2-(4-chlorophenoxy)-1,3-propanedioic acid diethyl ester

: 51-68-3
meclofenoxate

Conditions

Conditions	Yield
With sodium hydride In toluene for 10h; Heating; Yield given;

: 108-01-0
2-(N,N-dimethylamino)ethanol

: 2130-69-0
(4-chlorophenoxy)malonic acid

: 51-68-3
meclofenoxate

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In xylene for 5h; Heating;

: 108-01-0
2-(N,N-dimethylamino)ethanol

: 2-(4-Chloro-phenoxy)-propanedioyl dichloride

: 51-68-3
meclofenoxate

Conditions

Conditions	Yield
In chloroform Ambient temperature; Yield given;

: 24101-91-5
2-(4-chlorophenoxy)-1,3-propanedioic acid diethyl ester

: 51-68-3
meclofenoxate

Conditions

Conditions	Yield
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

: 2130-69-0
(4-chlorophenoxy)malonic acid

: 51-68-3
meclofenoxate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: SOCl2 / dimethylformamide / 2.5 h / Heating 2: CHCl3 / Ambient temperature View Scheme

: 106-48-9
4-chloro-phenol

: 51-68-3
meclofenoxate

Conditions

Conditions	Yield
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

: 122-88-3
4-Chlorophenoxyacetic acid

: 51-68-3
meclofenoxate

Conditions

Conditions	Yield
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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Specification

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.