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| CAS No.: | 5472-68-4 |
|---|---|
| Name: | 2,4-Dichloro-DL-phenylalanine |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H9Cl2NO2 |
| Molecular Weight: | 234.082 |
| Synonyms: | Alanine,3-(2,4-dichlorophenyl)-, DL- (6CI);DL-Phenylalanine, 2,4-dichloro-;2,4-Dichloro-DL-phenylalanine;DL-2,4-Dichlorophenylalanine;NSC 29445; |
| Density: | 1.45 g/cm3 |
| Melting Point: | 239ºC |
| Boiling Point: | 368.1 °C at 760 mmHg |
| Flash Point: | 176.4 °C |
| PSA: | 63.32000 |
| LogP: | 2.64810 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
- 146882-06-6
(2,4-dichloro-benzyl)-malonic acid
- 5472-68-4
rac-2,4-dichloro-Phe
| Conditions | Yield |
|---|---|
| With tris-(2-chloro-ethyl)-amine; sulfuric acid; benzene |
| Conditions | Yield |
|---|---|
| With hydrogen bromide |
- 5472-68-4
rac-2,4-dichloro-Phe
| Conditions | Yield |
|---|---|
| With ammonia; ammonium chloride |
- 61023-54-9
2-(2,4-dichloro-benzyl)-malonic acid diethyl ester
- 5472-68-4
rac-2,4-dichloro-Phe
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aqueous KOH 2: HN3; H2SO4; benzene View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: ethanol 2: concentrated aqueous HBr View Scheme |
- 20443-99-6
2,4-dichlorobenzyl bromide
- 5472-68-4
rac-2,4-dichloro-Phe
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium ethylate; ethanol 2: aqueous KOH 3: HN3; H2SO4; benzene View Scheme |
| Conditions | Yield |
|---|---|
| With sulfuric acid; acetic acid at 80℃; for 8h; Microwave irradiation; |
- 5472-68-4
rac-2,4-dichloro-Phe
- 74-89-5
methylamine
- 215311-39-0
D,L 2,4-dichlorophenylalanine N-methylamide
| Conditions | Yield |
|---|---|
| Stage #1: rac-2,4-dichloro-Phe With chloro-trimethyl-silane In methanol Heating / reflux; Stage #2: methylamine In methanol at -20 - 20℃; for 3h; | 85% |
- 5472-68-4
rac-2,4-dichloro-Phe
- 114872-98-9
2,4-dichloro-D-phenylalanine
| Conditions | Yield |
|---|---|
| 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; | 49% |
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Specification
This chemical is called 2,4-Dichloro-DL-phenylalanine, and its systematic name is 2,4-Dichlorophenylalanine. With the molecular formula of C9H9Cl2NO2, its molecular weight is 234.08. The CAS registry number of the chemical is 5472-68-4.
Other characteristics of 2,4-Dichloro-DL-phenylalanine can be summarised as followings: (1)ACD/LogP: 2.32; (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): 1.38; (6)ACD/KOC (pH 7.4): 1.28; (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: 1.601; (12)Molar Refractivity: 55.28 cm3; (13)Molar Volume: 161.3 cm3; (14)Polarizability: 21.91×10-24cm3; (15)Surface Tension: 57.1 dyne/cm; (16)Density: 1.45 g/cm3; (17)Flash Point: 176.4 °C; (18)Enthalpy of Vaporization: 64.86 kJ/mol; (19)Boiling Point: 368.1 °C at 760 mmHg; (20)Vapour Pressure: 4.55E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1cc(Cl)ccc1CC(C(=O)O)N
2.InChI: InChI=1/C9H9Cl2NO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)
3.InChIKey: GWHQTNKPTXDNRM-UHFFFAOYAI
4.Std. InChI: InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)
5.Std. InChIKey: GWHQTNKPTXDNRM-UHFFFAOYSA-N