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D-4-Chlorophenylalanine
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Name

D-4-Chlorophenylalanine

 EINECS N/A
CAS No. 14091-08-8 Density 1.336 g/cm3
PSA 63.32000 LogP 1.99470
Solubility Slightly soluble in water. Melting Point 260℃
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 N/A
Safety 36/37-45 Risk Codes 25-43
Molecular Structure Molecular Structure of 14091-08-8 (D-4-Chlorophenylalanine) Hazard Symbols ToxicT,IrritantXi
Synonyms

Alanine,3-(p-chlorophenyl)-, D- (8CI);4-Chloro-D-phenylalanine;D-p-Chlorophenylalanine;p-Chloro-D-phenylalanine;p-Cl-D-Phe-OH;

Article Data 20

D-4-Chlorophenylalanine Synthetic route

C46H33Cl2N3NiO3

A

14091-08-8

para-Chloro-D-phenylalanine

(S)-N-(2-benzoyl-4-chlorophenyl)-2-[3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]acetamide

Conditions
ConditionsYield
With hydrogenchloride; water In methanol at 40℃; for 6h;A 95%
B 97%
With hydrogenchloride In methanol; water at 40℃; for 6h;A n/a
B 96%

C46H33Cl2N3NiO3

A

14091-08-8

para-Chloro-D-phenylalanine

B

C37H27ClN2O2

Conditions
ConditionsYield
With hydrogenchloride; water In methanol at 40℃; for 6h;A 96%
B 96%
7424-00-2

DL-Phe(4Cl)

A

14091-08-8

para-Chloro-D-phenylalanine

B

3617-01-4

β-(4-chlorophenyl)pyruvic acid

Conditions
ConditionsYield
With diaphorase; 2,6-Dichlorophenolindophenol; potassium chloride; oxygen; nicotiamide adenine dinucleotide at 15 - 20℃; pH=9.5; aq. buffer; Enzymatic reaction;A 78%
B n/a
7424-00-2

DL-Phe(4Cl)

14091-08-8

para-Chloro-D-phenylalanine

Conditions
ConditionsYield
With sodium hydroxide; oxygen; 2-amino-2-hydroxymethyl-1,3-propanediol In water at 30℃; for 3h; pH=7.3; Resolution of racemate; Enzymatic reaction; enantioselective reaction;44%
With (S)-2-hydroxy-2'-(3-(N-phenylcarbamoylamino)benzyl)-1,1'-binaphthyl-3-carboxaldehyde In dimethyl sulfoxide Resolution of racemate; stereoselective reaction;n/a
With D-glucose; D-amino acid aminotransferase from Bacillus sp mutant T242G; L-aminoacid deaminase from Proteus mirabilis In aq. phosphate buffer at 37℃; for 4h; pH=8; Enzymatic reaction; enantioselective reaction;n/a
119244-26-7

tert-butyl (R)-3-(4-chlorophenyl)-2-(diphenylmethanediylamino)propanoate

14091-08-8

para-Chloro-D-phenylalanine

Conditions
ConditionsYield
With hydrogenchloride Yield given;
3617-01-4

β-(4-chlorophenyl)pyruvic acid

14091-08-8

para-Chloro-D-phenylalanine

Conditions
ConditionsYield
With meso-2,6-D-diaminopimelic acid dehydrogenase mutant BC621; ammonium chloride; NADPH In various solvent(s) for 24h;
29622-19-3

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

A

L-4-chlorophenylalanine ethyl ester

B

14173-39-8

p-chlorophenylalanine

C

14091-08-8

para-Chloro-D-phenylalanine

D

166449-97-4

D-4-chlorophenylalanine ethyl ester

Conditions
ConditionsYield
With Bacillus licheniformis; sodium hydrogencarbonate; 1-ethyl-3-methylimidazolium acetate In water; water-d2 at 30℃; for 1h;
622-95-7

4-chlorobenzyl bromide

14091-08-8

para-Chloro-D-phenylalanine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 50percent aq. NaOH / cinchonidine catalyst / CH2Cl2 / 12 h / 25 °C
2: 6N HCl
View Scheme
7424-00-2

DL-Phe(4Cl)

103-81-1

Benzeneacetamide

A

103-82-2

phenylacetic acid

B

482281-07-2

N-phenylacetyl-4-chloro-L-phenylalanine

C

14091-08-8

para-Chloro-D-phenylalanine

Conditions
ConditionsYield
Stage #1: DL-Phe(4Cl); Benzeneacetamide With recombinant Alcaligenes faecalis penicillin G acylase immobilized on oxirane acrylic carrier; potassium hydroxide In water at 35℃; for 3.66667h; pH=10; Enzymatic reaction;
Stage #2: With hydrogenchloride In water pH=1; optical yield given as %ee; enantioselective reaction;
1428149-31-8

4-chloro-(RS)-phenylalaninamide hydrochloride

A

14173-39-8

p-chlorophenylalanine

B

14091-08-8

para-Chloro-D-phenylalanine

Conditions
ConditionsYield
With pyridoxal 5'-phosphate monohydrate In aq. buffer at 40℃; for 24h; pH=8.0; Enzymatic reaction; Overall yield = > 99 %;A n/a
B n/a
With pyridoxal 5'-phosphate monohydrate; cobalt(II) chloride In aq. buffer at 40℃; for 36h; pH=7.0; Enzymatic reaction; Overall yield = > 99 %;A n/a
B n/a

D-4-Chlorophenylalanine Specification

The IUPAC name of D-4-Chlorophenylalanine is (2R)-2-amino-3-(4-chlorophenyl)propanoic acid. With the CAS registry number 14091-08-8, it is also named as 4-Chloro-3-phenyl-D-alanine. The product's categories are Amino Acids; Phenylalanine Analogs and other Aromatic Alpha Amino Acids; Phenylalanine [Phe, F]; Amino Hydrochloride; A-Amino. Besides, it is used as a pharmaceutical intermediate, which should be stored at -20 °C. In addition, its molecular formula is C9H10ClNO2 and molecular weight is 199.64.

The other characteristics of D-4-Chlorophenylalanine can be summarized as: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 29.54 Å2; (11)Index of Refraction: 1.589; (12)Molar Refractivity: 50.38 cm3; (13)Molar Volume: 149.3 cm3; (14)Polarizability: 19.97×10-24cm3; (15)Surface Tension: 55.4 dyne/cm; (16)Density: 1.336 g/cm3; (17)Flash Point: 159.1 °C; (18)Enthalpy of Vaporization: 61.53 kJ/mol; (19)Boiling Point: 339.5 °C at 760 mmHg; (20)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 also 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)C[C@H](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)/t8-/m1/s1
(3)InChIKey: NIGWMJHCCYYCSF-MRVPVSSYBK
(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)/t8-/m1/s1 
(5)Std. InChIKey: NIGWMJHCCYYCSF-MRVPVSSYSA-N

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