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Molecule
L-Phenylalanine, Methyl Ester, Hydrochloride
CAS: 7524-50-7 · C10H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7524-50-7
- Molecular Formula
- C10H14ClNO2
- Molecular Mass
- 215.68 g/mol
Identifiers
CAS Registry Number
7524-50-7
SMILES
COC(=O)[C@@H](N)Cc1ccccc1.Cl
InChI Key
SWVMLNPDTIFDDY-FVGYRXGTSA-N
InChI
InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m0./s1
Names and Synonyms
- L-Phenylalanine, Methyl Ester, Hydrochloride Systematic Name
- L-Phenylalanine, methyl ester, hydrochloride (1:1) Synonym
- Alanine, phenyl-, methyl ester, hydrochloride, L- Synonym
- L-Phenylalanine, methyl ester, hydrochloride Synonym
- Methyl L-phenylalaninate hydrochloride Synonym
- Phenylalanine hydrochloride methyl ester Synonym
- Phenylalanine methyl ester hydrochloride Synonym
- (S)-Phenylalanine methyl ester hydrochloride Synonym
- Methyl (S)-phenylalaninate hydrochloride Synonym
- Methyl (2S)-2-amino-3-phenylpropanoate hydrochloride Synonym
- NSC 194642 Synonym
- (S)-2-Amino-3-phenylpropionic acid methyl ester hydrochloride Synonym
- (2S)-2-Amino-3-phenylpropionic acid methyl ester hydrochloride Synonym
- Methyl (S)-2-amino-3-phenylpropanoate hydrochloride Synonym
- L-Phenylanine methyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.68 g/mol | CAS Common Chemistry |
| 215.68000000000004 g/mol | RDKit | |
| 215.677 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SWVMLNPDTIFDDY-FVGYRXGTSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | L-Phenylalanine, methyl ester, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.1511999999999991 | RDKit |
| 1.1512 | RDKit | |
| Molar Refractivity | 57.38540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 215.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 215.68 g/mol. Edit any field — others recompute live.
Related
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