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Alanine, Methyl Ester, Hydrochloride (1:1)
CAS: 13515-97-4 | C4H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13515-97-4
Molecular Formula:
C4H10ClNO2
Molecular Weight:
139.58200000000002 g/mol
Names and Synonyms:
Alanine, Methyl Ester, Hydrochloride (1:1)
Alanine, methyl ester, hydrochloride (1:1)
Alanine, methyl ester, hydrochloride, DL-
DL-Alanine, methyl ester, hydrochloride
Alanine, methyl ester, hydrochloride
(±)-Alanine methyl ester hydrochloride
Methyl DL-alaninate hydrochloride
Methyl 2-aminopropanoate hydrochloride
DL-Alanine methyl ester hydrochloride
Identifiers:
SMILES:
COC(=O)C(C)N.Cl
InChI:
InChI=1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.07159999999999994 | RDKit |
| 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 None | Legacy Database |
| cas-inchi-key | InChIKey=IYUKFAFDFHZKPI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 155-157 °C None | Legacy Database |
| cas-name | Alanine, methyl ester, hydrochloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.91339999999999 | RDKit |
