CAS No.71320-77-9,Moclobemide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	71320-77-9
Name:	Moclobemide
Article Data:	57

Formula:	C₁₃H₁₇ClN₂O₂
Molecular Weight:	268.743
Synonyms:	4-Chloro-N-(2-morpholin-4-ylethyl)benzamide;4-Chloro-N-(2-morpholinoethyl)benzamide;Auromid;Aurorix;Manerix;Moclaime;Moclobemide;Ro 11-1163;Ro 11-1163/000;p-Chloro-N-(2-morpholinoethyl)-benzamide;
Density:	1.206 g/cm³
Melting Point:	137 °C
Boiling Point:	447.7 °C at 760 mmHg
Flash Point:	224.6 °C
Solubility:	soluble in water
Appearance:	White to off-white solid
Hazard Symbols:	Xn, T+
Risk Codes:	22-37/38-41-26/27/28
Safety:	26-39-45-36/37/39-22
PSA:	41.57000
LogP:	1.73080

Synthetic route

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 74-11-3
para-chlorobenzoic acid

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
With tetramethylorthosilicate In toluene at 110℃; for 1h; Inert atmosphere;	100%
With zirconocene dichloride In toluene at 110℃; for 24h; Inert atmosphere; sealed tube;	86%
With [((CH3)5Cp)2Zr(H2O)2OSO2C8F17]+[OSO2C8F17]-*THF In tetrahydrofuran at 100℃; for 12h; Catalytic behavior; Reagent/catalyst; Temperature;	85%

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 637-87-6
1-Chloro-4-iodobenzene

: 201230-82-2
carbon monoxide

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
With triethylamine; triphenylphosphine; bis(dibenzylideneacetone)-palladium(0) In 1,4-dioxane at 80℃; for 18h; Glovebox; Sealed tube; Inert atmosphere;	99%
With 1,4-diaza-bicyclo[2.2.2]octane; 9-{[5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenyl-λ4-phosphanyl}-O-methanesulfonyl-8-methyl-8λ4-aza-9-palladatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene-9,9-bis(ylium)-10-uid-9-olate In tetrahydrofuran at 80℃; for 16h; Sealed tube;	98%
With potassium carbonate In toluene at 120℃; under 1034.32 Torr; for 24h;	94%

...Expand

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 637-87-6
1-Chloro-4-iodobenzene

: 67-66-3
chloroform

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
With cesiumhydroxide monohydrate; palladium diacetate; bis[2-(diphenylphosphino)phenyl] ether In toluene at 80℃; for 24h; Glovebox; Inert atmosphere; Sealed tube;	99%

...Expand

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 1-((N,4-dimethylphenyl)sulfonamido)vinyl 4-chlorobenzoate

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 5h;	98%
In dichloromethane at 25℃; for 5h;	57 mg

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: C17H16ClNO3S2

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 0.5h;	98%

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 106-39-8
bromochlorobenzene

: 201230-82-2
carbon monoxide

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
With potassium carbonate; bis[2-(diphenylphosphino)phenyl] ether In toluene at 105℃; under 3000.3 Torr; for 12h;	96%

...Expand

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 122-01-0
4-chloro-benzoyl chloride

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
With triethylamine at 0 - 20℃; for 13h;	95%
With pyridine	71%
With triethylamine In dichloromethane at 20℃; for 17h; Inert atmosphere;	41%

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 104-88-1
4-chlorobenzaldehyde

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
With 1,2,4-Triazole; Phenazin; 4-ethyl-1-methyl-4H-[1,2,4]-triazol-1-ium iodide; 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 20℃; for 24h; Schlenk technique; Inert atmosphere;	92%
With nickel(II) chloride hexahydrate; hydroxylamine hydrochloride; sodium hydroxide In para-xylene at 155℃; for 18h; Inert atmosphere;	73%

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 1126-46-1
Methyl 4-chlorobenzoate

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
With lithium hexamethyldisilazane In tetrahydrofuran; toluene at 23℃; for 15h; Inert atmosphere; chemoselective reaction;	90%
With zirconium(IV) oxide In diethylene glycol dimethyl ether at 160℃; under 3750.38 Torr; Flow reactor; Green chemistry;	80%
In diethyl ether
With family VIII carboxylesterase EstCE1 In dimethyl sulfoxide at 25℃; for 42h; Enzymatic reaction;

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 619-56-7
4-chlorobenzamide

: 71320-77-9
moclobemide

Conditions

Conditions	Yield
With niobium(V) oxide In neat (no solvent) at 160℃; Sealed tube; Inert atmosphere;	90%

Raw Materials

106-88-7

110-91-8

106-39-8

74-11-3

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History

Although clinical trials with the medicine began in 1977, it is not approved for use in the United States. It is produced by affiliates of the Hoffmann-La Roche pharmaceutical company.

Specification

The Moclobemide is an organic compound with the formula C₁₃H₁₇ClN₂O₂. The IUPAC name of this chemical is 4-chloro-N-(2-morpholin-4-ylethyl)benzamide. With the CAS registry number 71320-77-9, it is also named as Benzamide, 4-Chloro-N-(2-(4-morpholinyl)ethyl)-. The product's categories are Active Pharmaceutical Ingredients; All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; API's; Monoamine Oxidase. Besides, it is a white to off-white solid.

Physical properties about Moclobemide are: (1)ACD/LogP: 0.84; (2)ACD/LogD (pH 5.5): -0.6; (3)ACD/LogD (pH 7.4): 0.71; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.91; (6)ACD/KOC (pH 5.5): 2.47; (7)ACD/KOC (pH 7.4): 50.95; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 32.78 Å²; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 71.03 cm³; (14)Molar Volume: 222.8 cm³; (15)Polarizability: 28.16×10^-24cm³; (16)Surface Tension: 43.3 dyne/cm; (17)Density: 1.206 g/cm³; (18)Flash Point: 224.6 °C; (19)Enthalpy of Vaporization: 70.61 kJ/mol; (20)Boiling Point: 447.7 °C at 760 mmHg; (21)Vapour Pressure: 3.29E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-chloro-benzoyl chloride. This reaction will need reagent pyridine. The yield is about 71%.

Uses of Moclobemide: in efficacy studies for the treatment of major depressive disorder, moclobemide has been found to be significantly more effective than placebo, as effective as the tricyclic antidepressants (TCAs) and selective serotonin reuptake inhibitors (SSRIs), and somewhat less effective than the older, irreversible MAOIs phenelzine and tranylcypromine. In terms of tolerability, however, moclobemide was found to be comparable to the SSRIs and better tolerated than the TCAs and older MAOIs. In addition, moclobemide is occasionally used recreationaly when mixed with the prototypical psychedelic dimethyltryptamine (DMT). Orally ingested DMT is inactive, as it is rapidly metabolized by gut monoamine oxidase enzymes, hence these enzymes must be temporarily inhibited in order for DMT to pass into the bloodstream intact. The combination of DMT-containing plants and the plant-based MAO-inhibiting harmala alkaloids (harmine, harmaline) is referred to as Ayahuasca, a psychedelic brew used by several native tribes of South America in traditional spiritual ceremonies. Moclobemide serves a similar purpose to the harmala alkaloids and has been used in modern synthetic recapitulations of the Ayahuasca ritual and such a mixture, in which a synthetic MAOI is used in conjunction with DMT is commonly being referred to as "Pharmahuasca".

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and very toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to respiratory system and skin and risk of serious damage to eyes. When you are using it, wear suitable gloves and eye/face protection and do not breathe dust. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)C(=O)NCCN2CCOCC2
(2)InChI: InChI=1/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
(3)InChIKey: YHXISWVBGDMDLQ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
(5)Std. InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	oral	45mg/kg/2W-I (45mg/kg)	BEHAVIORAL: CHANGE IN REM SLEEP (HUMAN) BEHAVIORAL: MUSCLE WEAKNESS	Human Psychopharmacology. Vol. 13, Pg. 377, 1998.
mouse	LD	oral	> 1gm/kg (1000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Journal of Pharmacology and Experimental Therapeutics. Vol. 284, Pg. 983, 1998.
mouse	LD50	intraperitoneal	591mg/kg (591mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 31, Pg. 909, 1996.
rat	LD50	oral	707mg/kg (707mg/kg)		United States Patent Document. Vol. #4210754,
women	TDLo	oral	5mg/kg/5W-I (5mg/kg)	SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Human Psychopharmacology. Vol. 12, Pg. 81, 1997.
women	TDLo	oral	19mg/kg (19mg/kg)	BEHAVIORAL: SLEEP BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" GASTROINTESTINAL: NAUSEA OR VOMITING	Journal of Clinical Psychiatry. Vol. 47, Pg. 438, 1986.
women	TDLo	oral	66mg/kg/11D-I (66mg/kg)	VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	Lancet. Vol. 346, Pg. 1032, 1995.
women	TDLo	oral	12600mg/kg/14 (12600mg/kg)	BLOOD: THROMBOCYTOPENIA BLOOD: LEUKEMIA SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Lancet. Vol. 347, Pg. 1329, 1996.