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Alanine Methyl Ester Hydrochloride
CAS: 2491-20-5 | C4H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2491-20-5
Molecular Formula:
C4H10ClNO2
Molecular Weight:
139.58200000000002 g/mol
Names and Synonyms:
Alanine Methyl Ester Hydrochloride
L-Alanine, methyl ester, hydrochloride (1:1)
Alanine, methyl ester, hydrochloride, L-
L-Alanine, methyl ester, hydrochloride
Alanine methyl ester hydrochloride
Methyl L-alaninate hydrochloride
(S)-Alanine methyl ester hydrochloride
Methyl alaninate hydrochloride
L-Alanine methyl ester hydrochloride salt
(S)-2-Aminopropionic acid methyl ester hydrochloride
NSC 29729
Methyl (S)-2-aminopropanoate hydrochloride
(L)-Ala-OMe hydrochloride
L-Alanine methyl ester hydrogen chloride
Methyl (2S)-2-aminopropanoate hydrochloric acid
Identifiers:
SMILES:
COC(=O)[C@H](C)N.Cl
InChI:
InChI=1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H/t3-;/m0./s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.58 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(OC)C(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H/t3-;/m0./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=IYUKFAFDFHZKPI-DFWYDOINSA-N None | Legacy Database |
| cas-melting-point | 108 °C None | Legacy Database |
| cas-name | Alanine methyl ester hydrochloride None | Legacy Database |
| LogP | -0.07159999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.58200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.04000624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.32 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.91339999999999 | RDKit |
