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Glycine Methyl Ester Hydrochloride
CAS: 5680-79-5 | C3H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5680-79-5
Molecular Formula:
C3H8ClNO2
Molecular Weight:
125.55500000000002 g/mol
Names and Synonyms:
Glycine Methyl Ester Hydrochloride
Glycine, methyl ester, hydrochloride (1:1)
Glycine, methyl ester, hydrochloride
Methyl glycinate hydrochloride
Aminoacetic acid methyl ester hydrochloride
Methyl aminoacetate hydrochloride
Glycine methyl ester monohydrochloride
Methyl α-aminoacetate hydrochloride
Methyl 2-aminoacetate hydrochloride
2-Aminoacetic acid methyl ester hydrochloride
Glycine methyl ester hydrochloride
Identifiers:
SMILES:
COC(=O)CN.Cl
InChI:
InChI=1S/C3H7NO2.ClH/c1-6-3(5)2-4;/h2,4H2,1H3;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 | 125.55500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.024356176 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | -0.4601 | RDKit |
| molecular_mass | 125.55 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Glycine_methyl_ester_hydrochloride None | Legacy Database |
| cas-canonical-smile | Cl.O=C(OC)CN None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO2.ClH/c1-6-3(5)2-4;/h2,4H2,1H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=COQRGFWWJBEXRC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175-176 °C None | Legacy Database |
| cas-name | Glycine methyl ester hydrochloride None | Legacy Database |
| wikipedia-name | Glycine methyl ester hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.318399999999997 | RDKit |
