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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 Mass:
125.55 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
Key Properties
Melting Point
175-176 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.55 g/mol | CAS Common Chemistry |
| 125.55500000000002 g/mol | RDKit | |
| 125.024356176 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glycine_methyl_ester_hydrochloride | CAS Common Chemistry |
| Canonical SMILES | Cl.O=C(OC)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2.ClH/c1-6-3(5)2-4;/h2,4H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=COQRGFWWJBEXRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | Glycine methyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.4601 | RDKit |
| Molar Refractivity | 28.318399999999997 | RDKit |
