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N-(4-Chlorobenzoyl)-tyramine
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Name

N-(4-Chlorobenzoyl)-tyramine

 EINECS 255-566-3
CAS No. 41859-57-8 Density 1.268 g/cm3
PSA 49.33000 LogP 3.40900
Solubility N/A Melting Point 170-172 °C
Formula C15H14ClNO2 Boiling Point 505.4 °C at 760 mmHg
Molecular Weight 275.735 Flash Point 259.5 °C
Transport Information N/A Appearance Pale-yellow solid
Safety 26-36/37 Risk Codes 36-43
Molecular Structure Molecular Structure of 41859-57-8 (N-(4-Chlorobenzoyl)-tyramine) Hazard Symbols Xi
Synonyms

4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide;Benzamide, 4-chloro-N-[2-(4-hydroxyphenyl)ethyl]-;N1-(4-hydroxyphenethyl)-4-chlorobenzamide;N-(4-Chlorobenzoyl)-tyramine;4-Chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide;

Article Data 8

N-(4-Chlorobenzoyl)-tyramine Synthetic route

51-67-2

tyrosamine

122-01-0

4-chloro-benzoyl chloride

41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

Conditions
ConditionsYield
With sodium hydrogencarbonate In tetrahydrofuran; water at 0 - 5℃; for 3h;91%
With potassium phosphate In tetrahydrofuran at 0 - 20℃; Inert atmosphere;68%
With sodium hydrogencarbonate In water at 10 - 15℃; for 3h;
51-67-2

tyrosamine

74-11-3

para-chlorobenzoic acid

41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

Conditions
ConditionsYield
Stage #1: para-chlorobenzoic acid With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 0.5h;
Stage #2: tyrosamine In N,N-dimethyl-formamide at 20℃; for 24h;
60-19-5

tyramine hydrochloride

122-01-0

4-chloro-benzoyl chloride

41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

Conditions
ConditionsYield
With sodium hydrogencarbonate; sodium hydroxide In water at 10 - 15℃; for 3h;
With sodium hydrogencarbonate In water at 0 - 20℃; Inert atmosphere;
600-00-0

ethyl 2-bromoisobutyrate

41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

ethyl 2-(4-(2-(4-chlorobenzamido)ethyl)phenoxy)-2-methylpropanoate

Conditions
ConditionsYield
Stage #1: 4-chloro-N-(4-hydroxyphenethyl)benzamide With potassium carbonate In ethanol at 85℃; for 0.5h;
Stage #2: ethyl 2-bromoisobutyrate With tetrabutylammomium bromide In ethanol at 85℃; for 24h;		88%
41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

2-(4-chlorophenyl)-1-oxa-3-azaspiro[5.5]undeca-2,7,10-trien-9-one

Conditions
ConditionsYield
With 4-tolyl iodide; 3-chloro-benzenecarboperoxoic acid at 20℃; for 16h;81%
67-66-3

chloroform

41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

67-64-1

acetone

41859-67-0

bezafibrate

Conditions
ConditionsYield
With sodium hydroxide In water at 50 - 60℃; for 1.5h;
41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

Reaxys ID: 33619940

Reaxys ID: 33619940

Reaxys ID: 33619938

Reaxys ID: 33619938

41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

4-chloro-N-(2-{4-[((1-benzyl-6-bromo-1H-indole-2-yl)methylenehydrazinocarbonyl)ethoxy]phenyl}ethyl)benzamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium carbonate / ethanol / 0.5 h / 85 °C
1.2: 24 h / 85 °C
2.1: hydrazine / water; methanol / 15 h / 45 - 50 °C
3.1: methanol / 60 °C
View Scheme
41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

4-chloro-N-(2-{4-[1-(4-dimethylaminobenzylidenehydrazinocarbonyl)-1-methylethoxy]phenyl}ethyl)benzamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium carbonate / ethanol / 0.5 h / 85 °C
1.2: 24 h / 85 °C
2.1: hydrazine / water; methanol / 15 h / 45 - 50 °C
3.1: methanol / 60 °C
View Scheme
41859-57-8

4-chloro-N-(4-hydroxyphenethyl)benzamide

4-chloro-N-(2-{4-[1-(3-bromo-4-hydroxybenzylidenehydrazinocarbonyl)-1-methylethoxy]phenyl}ethyl)benzamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium carbonate / ethanol / 0.5 h / 85 °C
1.2: 24 h / 85 °C
2.1: hydrazine / water; methanol / 15 h / 45 - 50 °C
3.1: methanol / 60 °C
View Scheme

N-(4-Chlorobenzoyl)-tyramine Specification

The Benzamide,4-chloro-N-[2-(4-hydroxyphenyl)ethyl]-, with the CAS registry number 41859-57-8 and EINECS registry number 255-566-3, has the systematic name of 4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide. It is a kind of pale-yellow solid, and belongs to the product categories of Amines and Aromatics. And the molecular formula of the chemical is C15H14ClNO2.

The characteristics of Benzamide,4-chloro-N-[2-(4-hydroxyphenyl)ethyl]- are as followings: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 94.56; (6)ACD/BCF (pH 7.4): 94.34; (7)ACD/KOC (pH 5.5): 903.27; (8)ACD/KOC (pH 7.4): 901.2; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 75.77 cm3; (15)Molar Volume: 217.3 cm3; (16)Polarizability: 30.03×10-24cm3; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.268 g/cm3; (19)Flash Point: 259.5 °C; (20)Enthalpy of Vaporization: 80.44 kJ/mol; (21)Boiling Point: 505.4 °C at 760 mmHg; (22)Vapour Pressure: 7.74E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(Cl)cc1)NCCc2ccc(O)cc2
(2)InChI: InChI=1/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
(3)InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYAI

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 5gm/kg (5000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 4357, 1988.

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