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CAS No.: | 41859-57-8 |
---|---|
Name: | N-(4-Chlorobenzoyl)-tyramine |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C15H14ClNO2 |
Molecular Weight: | 275.735 |
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; |
EINECS: | 255-566-3 |
Density: | 1.268 g/cm3 |
Melting Point: | 170-172 °C |
Boiling Point: | 505.4 °C at 760 mmHg |
Flash Point: | 259.5 °C |
Appearance: | Pale-yellow solid |
Hazard Symbols: | Xi |
Risk Codes: | 36-43 |
Safety: | 26-36/37 |
PSA: | 49.33000 |
LogP: | 3.40900 |
tyrosamine
4-chloro-benzoyl chloride
4-chloro-N-(4-hydroxyphenethyl)benzamide
Conditions | Yield |
---|---|
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; |
Conditions | Yield |
---|---|
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; |
tyramine hydrochloride
4-chloro-benzoyl chloride
4-chloro-N-(4-hydroxyphenethyl)benzamide
Conditions | Yield |
---|---|
With sodium hydrogencarbonate; sodium hydroxide In water at 10 - 15℃; for 3h; | |
With sodium hydrogencarbonate In water at 0 - 20℃; Inert atmosphere; |
ethyl 2-bromoisobutyrate
4-chloro-N-(4-hydroxyphenethyl)benzamide
Conditions | Yield |
---|---|
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% |
4-chloro-N-(4-hydroxyphenethyl)benzamide
Conditions | Yield |
---|---|
With 4-tolyl iodide; 3-chloro-benzenecarboperoxoic acid at 20℃; for 16h; | 81% |
chloroform
4-chloro-N-(4-hydroxyphenethyl)benzamide
acetone
bezafibrate
Conditions | Yield |
---|---|
With sodium hydroxide In water at 50 - 60℃; for 1.5h; |
4-chloro-N-(4-hydroxyphenethyl)benzamide
4-chloro-N-(4-hydroxyphenethyl)benzamide
Conditions | Yield |
---|---|
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 |
4-chloro-N-(4-hydroxyphenethyl)benzamide
Conditions | Yield |
---|---|
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 |
4-chloro-N-(4-hydroxyphenethyl)benzamide
Conditions | Yield |
---|---|
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 |
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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. |