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Molecule
Alanine Methyl Ester Hydrochloride
CAS: 2491-20-5 · C4H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2491-20-5
- Molecular Formula
- C4H10ClNO2
- Molecular Mass
- 139.58 g/mol
Identifiers
CAS Registry Number
2491-20-5
SMILES
COC(=O)[C@H](C)N.Cl
InChI Key
IYUKFAFDFHZKPI-DFWYDOINSA-N
InChI
InChI=1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H/t3-;/m0./s1
Names and Synonyms
- Alanine Methyl Ester Hydrochloride Synonym
- L-Alanine, methyl ester, hydrochloride (1:1) Synonym
- Alanine, methyl ester, hydrochloride, L- Synonym
- L-Alanine, methyl ester, hydrochloride Synonym
- Alanine methyl ester hydrochloride Synonym
- Methyl L-alaninate hydrochloride Synonym
- (S)-Alanine methyl ester hydrochloride Synonym
- Methyl alaninate hydrochloride Synonym
- L-Alanine methyl ester hydrochloride salt Synonym
- (S)-2-Aminopropionic acid methyl ester hydrochloride Synonym
- NSC 29729 Synonym
- Methyl (S)-2-aminopropanoate hydrochloride Synonym
- (L)-Ala-OMe hydrochloride Synonym
- L-Alanine methyl ester hydrogen chloride Synonym
- Methyl (2S)-2-aminopropanoate hydrochloric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.58 g/mol | CAS Common Chemistry |
| 139.58200000000002 g/mol | RDKit | |
| 139.582 g/mol | RDKit | |
| 139.579 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H/t3-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IYUKFAFDFHZKPI-DFWYDOINSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | Alanine methyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | -0.07159999999999994 | RDKit |
| -0.0716 | RDKit | |
| Molar Refractivity | 32.91339999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 139.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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200 ppm
180
160
140
120
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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 = 139.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10ClNO2.
