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CAS No.: | 14173-39-8 |
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Name: | L-4-Chlorophenylalanine |
Article Data: | 31 |
Molecular Structure: | |
Formula: | C9H10ClNO2 |
Molecular Weight: | 199.637 |
Synonyms: | Alanine,3-(p-chlorophenyl)-, L- (8CI);(S)-4-Chlorophenylalanine;4-Chloro-L-phenylalanine;L-p-Chlorophenylalanine;p-Chloro-L-phenylalanine;H-Phe(4-Cl)-OH;4-Chloro-3-phenyl-L-alanine; |
EINECS: | 238-023-5 |
Density: | 1.336 g/cm3 |
Melting Point: | 263 °C |
Boiling Point: | 339.5 °C at 760 mmHg |
Flash Point: | 159.1 °C |
Solubility: | Soluble in acetic acid. Slightly soluble in water. |
Appearance: | white powder |
Hazard Symbols: | Xi,T |
Risk Codes: | 25-43 |
Safety: | 36/37-45 |
Transport Information: | UN 2811 6.1/PG 3 |
PSA: | 63.32000 |
LogP: | 1.99470 |
p-chlorocinnamic acid
A
p-chlorophenylalanine
Conditions | Yield |
---|---|
With ammonia at 25℃; pH=9; Kinetics; aq. buffer; Enzymatic reaction; regioselective reaction; | A n/a B 86% |
(±)-ethyl 2-amino-3-(4-chlorophenyl)propanoate
A
p-chlorophenylalanine
B
D-4-chlorophenylalanine ethyl ester
Conditions | Yield |
---|---|
With lithium hydroxide at 37℃; for 24h; α-chymotrypsin; | A 61% B 83% |
N-acetyl-4-chlorophenylalanine
p-chlorophenylalanine
Conditions | Yield |
---|---|
With hydrogenchloride In water at 95 - 100℃; for 6h; | 73.2% |
Stage #1: N-acetyl-4-chlorophenylalanine; acylase; cobalt(II) chloride In water at 37℃; pH=7; Stage #2: With hydrogenchloride at 15℃; pH=6; | 41.4% |
With sodium hydroxide; acylase Amano 30000 from Aspergillus spp. (30 u/mg); water; cobalt(II) chloride at 37 - 40℃; for 42h; | 40.4% |
With phosphate buffer; acylase I from porcine kidney at 24.9℃; for 2h; |
3-(4-chlorophenyl)prop-2-enoic acid
p-chlorophenylalanine
Conditions | Yield |
---|---|
With ammonium hydroxide; Petroselinum crispum phenylalanine ammonialyase (1U) at 37℃; for 24h; pH=10; Addition; | 59% |
With ammonium hydroxide at 30℃; for 6h; pH=9.5; Reagent/catalyst; Enzymatic reaction; | n/a |
With ammonium hydroxide; carbon dioxide In dimethyl sulfoxide at 37℃; for 12h; pH=10; Reagent/catalyst; Enzymatic reaction; stereoselective reaction; | n/a |
With ammonium carbamate at 30℃; for 168h; pH=9.1; Time; | n/a |
DL-Phe(4Cl)
p-chlorophenylalanine
Conditions | Yield |
---|---|
With sodium hydroxide; oxygen at 30℃; for 22h; pH=7.3; aq. buffer; Enzymatic reaction; optical yield given as %ee; enantioselective reaction; | 49% |
Multi-step reaction with 2 steps 1.1: thionyl chloride / cooling 1.2: 50 °C 2.1: Aspergillus oryzae protease; aq. NaOH / aq. phosphate buffer / 0.5 h / 30 °C / pH 7.0 View Scheme | |
Multi-step reaction with 2 steps 1: thionyl chloride / 15 h / Heating View Scheme | |
Multi-step reaction with 2 steps 1: phenylalanine ammonia-lyase from Pseudozyma antarctica yeast / aq. buffer / 168 h / 30 °C / pH 8.5 / Resolution of racemate 2: ammonium carbamate / 168 h / 30 °C / pH 9.1 View Scheme | |
Multi-step reaction with 4 steps 1.1: sodium carbonate / water; acetone / 3 h 1.2: 2 h / 0 °C 2.1: sodium hydrogencarbonate / water; N,N-dimethyl-formamide / 4 h / 37 °C / pH 9 3.1: sodium hydroxide / methanol 4.1: palladium 10% on activated carbon; formic acid / methanol View Scheme |
2-amino-3-(4-chlorophenyl)propionic acid ethyl ester hydrochloride
A
p-chlorophenylalanine
B
D-4-chlorophenylalanine ethyl ester
Conditions | Yield |
---|---|
Yield given. Yields of byproduct given; |
(2S,5S)-2-tert-Butyl-5-(4-chloro-benzyl)-3-methyl-4-oxo-imidazolidine-1-carboxylic acid tert-butyl ester
p-chlorophenylalanine
Conditions | Yield |
---|---|
With hydrogenchloride; Dowex 50-WX8; acetic acid; trifluoroacetic acid 1.) CH2Cl2, 30 min, 0 deg C; 12 h, room temperature; 2.) 100-105 deg C, toluene, water, 72 h; Yield given. Multistep reaction; |
4-amino-L-phenylalanine
p-chlorophenylalanine
Conditions | Yield |
---|---|
(i) NaNO2, aq. HCl, (ii) CuCl, Cu; Multistep reaction; |
p-chlorophenylalanine
(Z)-3-(4-chlorophenyl)-2-hydroxyacrylic acid
p-chlorophenylalanine
Conditions | Yield |
---|---|
With 1,4-dihydronicotinamide adenine dinucleotide; potassium chloride; ammonium chloride; hydrogenchloride; Bacillus sphaericus wild type phenylalanine dehydrogenase In various solvent(s) at 25℃; for 0.666667h; pH=8.0; |
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The IUPAC name of L-4-Chlorophenylalanine is (2S)-2-amino-3-(4-chlorophenyl)propanoic acid. With the CAS registry number 14173-39-8, it is also named as 4-Chloro-3-phenyl-L-alanine. The product's categories are Amino Acids; Phenylalanine Analogs and other Aromatic Alpha Amino Acids; Phenylalanine [Phe, F]; Unusual Amino Acids; A-Amino. Besides, it is white powder, which should be stored in sealed, cool and dry place at RT. In addition, its molecular formula is C9H10ClNO2 and molecular weight is 199.64.
The other characteristics of L-4-Chlorophenylalanine can be summarized as: (1)EINECS: 238-023-5; (2)ACD/LogP: 1.71; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.79; (5)ACD/LogD (pH 7.4): -0.8; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 3; (11)#H bond donors: 3; (12)#Freely Rotating Bonds: 4; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 50.38 cm3; (15)Molar Volume: 149.3 cm3; (16)Surface Tension: 55.4 dyne/cm; (17)Density: 1.336 g/cm3; (18)Flash Point: 159.1 °C; (19)Melting point: 263 °C; (20)alpha: -27 °(c=0.5, H2O 34 °C); (21)Enthalpy of Vaporization: 61.53 kJ/mol; (22)Boiling Point: 339.5 °C at 760 mmHg; (23)Vapour Pressure: 3.54E-05 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is toxic if swallowed. And it may cause sensitization by skin contact. You should wear suitable protective clothing and gloves when use it. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccc(cc1)CC(C(=O)O)N
(2)InChI: InChI=1/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
(3)InChIKey: NIGWMJHCCYYCSF-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
(5)Std. InChIKey: NIGWMJHCCYYCSF-UHFFFAOYSA-N