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Molecule
Glycine Methyl Ester Hydrochloride
CAS: 5680-79-5 · C3H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5680-79-5
- Molecular Formula
- C3H8ClNO2
- Molecular Mass
- 125.55 g/mol
Identifiers
CAS Registry Number
5680-79-5
SMILES
COC(=O)CN.Cl
InChI Key
COQRGFWWJBEXRC-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO2.ClH/c1-6-3(5)2-4;/h2,4H2,1H3;1H
Names and Synonyms
- Glycine Methyl Ester Hydrochloride Synonym
- Glycine, methyl ester, hydrochloride (1:1) Synonym
- Glycine, methyl ester, hydrochloride Synonym
- Methyl glycinate hydrochloride Synonym
- Aminoacetic acid methyl ester hydrochloride Synonym
- Methyl aminoacetate hydrochloride Synonym
- Glycine methyl ester monohydrochloride Synonym
- Methyl α-aminoacetate hydrochloride Synonym
- Methyl 2-aminoacetate hydrochloride Synonym
- 2-Aminoacetic acid methyl ester hydrochloride Synonym
- Glycine methyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.55 g/mol | CAS Common Chemistry |
| 125.55500000000002 g/mol | RDKit | |
| 125.555 g/mol | RDKit | |
| 125.552 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 125.024356176 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 125.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8ClNO2.
