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| CAS No.: | 3182-93-2 |
|---|---|
| Name: | Ethyl L-phenylalaninate hydrochloride |
| Article Data: | 42 |
| Molecular Structure: | |
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|
|
| Formula: | C11H15NO2.HCl |
| Molecular Weight: | 229.707 |
| Synonyms: | Alanine,phenyl-, ethyl ester, hydrochloride, L-(-)- (7CI,8CI);L-Phenylalanine, ethylester, hydrochloride (9CI);(S)-Phenylalanine ethyl ester hydrochloride;Phenylalanine ethyl ester hydrochloride;H-Phe-OEt·HCl; |
| EINECS: | 221-673-9 |
| Melting Point: | 155-156 °C(lit.) |
| Boiling Point: | 281.3 °C at 760 mmHg |
| Flash Point: | 140.3 °C |
| Solubility: | Soluble in methanol and water. |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 52.32000 |
| LogP: | 2.62180 |
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Specification
The IUPAC name of H-Phe-OEt·HCl is ethyl (2S)-2-amino-3-phenylpropanoate hydrochloride. With the CAS registry number 3182-93-2, it is also named as L-Phenylalanine, ethyl ester, hydrochloride. The product's categories are Amino Acids; Phenylalanine [Phe, F]; Amino Hydrochloride; Amino Acid Derivatives; Peptide Synthesis; Phenylalanine. It is white crystalline powder which is hygroscopic. And it can be used as biochemical reagent and pharmaceutical intermediate. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of H-Phe-OEt·HCl can be summarized as: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.02; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7.68; (7)ACD/KOC (pH 5.5): 3.77; (8)ACD/KOC (pH 7.4): 127.11; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Flash Point: 140.3 °C; (13)Enthalpy of Vaporization: 52.01 kJ/mol; (14)Boiling Point: 281.3 °C at 760 mmHg; (15)Vapour Pressure: 0.00359 mmHg at 25°C; (16)Rotatable Bond Count: 5; (17)Exact Mass: 229.086956; (18)MonoIsotopic Mass: 229.086956; (19)Topological Polar Surface Area: 52.3; (20)Heavy Atom Count: 15; (21)Complexity: 176; (22)Defined Atom StereoCenter Count: 1。
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
1. SMILES:Cl.O=C(OCC)[C@@H](N)Cc1ccccc1
2. InChI:InChI=1/C11H15NO2.ClH/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1