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L-Phenylalanine, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 2462-32-0 | C16H18ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2462-32-0
Molecular Formula:
C16H18ClNO2
Molecular Mass:
291.78 g/mol
Names and Synonyms:
L-Phenylalanine, Phenylmethyl Ester, Hydrochloride (1:1)
L-Phenylalanine, phenylmethyl ester, hydrochloride (1:1)
Alanine, phenyl-, benzyl ester, hydrochloride, L-
L-Phenylalanine, phenylmethyl ester, hydrochloride
Alanine, phenyl-, benzyl ester, hydrochloride
Phenylalanine benzyl ester hydrochloride
L-Phenylalanine benzyl ester hydrochloride
Benzyl L-phenylalaninate hydrochloride
Benzyl phenylalaninate hydrochloride
NSC 522226
Benzyl (S)-2-amino-3-phenylpropanoate hydrochloride
Identifiers:
SMILES:
Cl.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/m0./s1
Key Properties
Melting Point
202 °C @ Solvent: Benzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 | 291.78 g/mol | CAS Common Chemistry |
| 291.77799999999996 g/mol | RDKit | |
| 291.10260649599996 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)C(N)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CEXFHIYDTRNBJD-RSAXXLAASA-N | CAS Common Chemistry |
| Melting Point | 202 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | L-Phenylalanine, phenylmethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| LogP | 2.7216000000000014 | RDKit |
| Molar Refractivity | 81.60740000000004 | RDKit |
