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Phenylalanine Ethyl Ester Hydrochloride
CAS: 3182-93-2 | C11H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3182-93-2
Molecular Formula:
C11H16ClNO2
Molecular Mass:
229.71 g/mol
Names and Synonyms:
Phenylalanine Ethyl Ester Hydrochloride
L-Phenylalanine, ethyl ester, hydrochloride (1:1)
Alanine, phenyl-, ethyl ester, hydrochloride, L-(-)-
L-Phenylalanine, ethyl ester, hydrochloride
(S)-Phenylalanine ethyl ester hydrochloride
Ethyl L-phenylalaninate hydrochloride
Phenylalanine ethyl ester hydrochloride
L-Phenylalanine ether ester hydrochloride
L-Ethyl phenylalanine hydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@@H](N)Cc1ccccc1.Cl
InChI:
InChI=1S/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
Key Properties
Melting Point
126-127 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.71 g/mol | CAS Common Chemistry |
| 229.70700000000005 g/mol | RDKit | |
| 229.086956432 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=FPFQPLFYTKMCHN-PPHPATTJSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | Phenylalanine ethyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.5412999999999997 | RDKit |
| Molar Refractivity | 62.00240000000003 | RDKit |
