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L-4-Chlorophenylalanine
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Name

L-4-Chlorophenylalanine

 EINECS 238-023-5
CAS No. 14173-39-8 Density 1.336 g/cm3
PSA 63.32000 LogP 1.99470
Solubility Soluble in acetic acid. Slightly soluble in water. Melting Point 263 °C
Formula C9H10ClNO2 Boiling Point 339.5 °C at 760 mmHg
Molecular Weight 199.637 Flash Point 159.1 °C
Transport Information UN 2811 6.1/PG 3 Appearance white powder
Safety 36/37-45 Risk Codes 25-43
Molecular Structure Molecular Structure of 14173-39-8 (L-4-Chlorophenylalanine) Hazard Symbols IrritantXi,ToxicT
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;

Article Data 31

L-4-Chlorophenylalanine Synthetic route

1615-02-7

p-chlorocinnamic acid

A

14173-39-8

p-chlorophenylalanine

B

(R)-β-amino-β-(4-chlorophenyl)propionic acid

Conditions
ConditionsYield
With ammonia at 25℃; pH=9; Kinetics; aq. buffer; Enzymatic reaction; regioselective reaction;A n/a
B 86%
29622-19-3

(±)-ethyl 2-amino-3-(4-chlorophenyl)propanoate

A

14173-39-8

p-chlorophenylalanine

B

166449-97-4

D-4-chlorophenylalanine ethyl ester

Conditions
ConditionsYield
With lithium hydroxide at 37℃; for 24h; α-chymotrypsin;A 61%
B 83%
14091-10-2

N-acetyl-4-chlorophenylalanine

14173-39-8

p-chlorophenylalanine

Conditions
ConditionsYield
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;
1615-02-7

3-(4-chlorophenyl)prop-2-enoic acid

14173-39-8

p-chlorophenylalanine

Conditions
ConditionsYield
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
7424-00-2

DL-Phe(4Cl)

14173-39-8

p-chlorophenylalanine

Conditions
ConditionsYield
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
52031-05-7

2-amino-3-(4-chlorophenyl)propionic acid ethyl ester hydrochloride

A

14173-39-8

p-chlorophenylalanine

B

166449-97-4

D-4-chlorophenylalanine ethyl ester

Conditions
ConditionsYield
Yield given. Yields of byproduct given;
123052-81-3

(2S,5S)-2-tert-Butyl-5-(4-chloro-benzyl)-3-methyl-4-oxo-imidazolidine-1-carboxylic acid tert-butyl ester

14173-39-8

p-chlorophenylalanine

Conditions
ConditionsYield
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;
943-80-6

4-amino-L-phenylalanine

14173-39-8

p-chlorophenylalanine

Conditions
ConditionsYield
(i) NaNO2, aq. HCl, (ii) CuCl, Cu; Multistep reaction;

2-Amino-3-(4-chloro-phenyl)-propionic acid isobutyl ester; hydrochloride

14173-39-8

p-chlorophenylalanine

127273-12-5

(Z)-3-(4-chlorophenyl)-2-hydroxyacrylic acid

14173-39-8

p-chlorophenylalanine

Conditions
ConditionsYield
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;

L-4-Chlorophenylalanine Specification

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

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