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Molecule
Sarcosine Ethyl Ester Hydrochloride
CAS: 52605-49-9 · C5H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52605-49-9
- Molecular Formula
- C5H12ClNO2
- Molecular Mass
- 153.61 g/mol
Identifiers
CAS Registry Number
52605-49-9
SMILES
CCOC(=O)CNC.Cl
InChI Key
NIDZUMSLERGAON-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4-6-2;/h6H,3-4H2,1-2H3;1H
Names and Synonyms
- Sarcosine Ethyl Ester Hydrochloride Synonym
- Glycine, N-methyl-, ethyl ester, hydrochloride (1:1) Synonym
- Glycine, N-methyl-, ethyl ester, hydrochloride Synonym
- Sarcosine ethyl ester hydrochloride Synonym
- N-Methylglycine ethyl ester hydrochloride Synonym
- 2-Ethoxy-2-oxo-N-methylethylammonium chloride Synonym
- Ethyl N-methylglycinate hydrochloride Synonym
- Sacrosine ethyl ester hydrochloride Synonym
- Ethyl sarcosinate hydrochloride Synonym
- Ethyl N-methylaminoacetate hydrochloride Synonym
- (Methylamino)acetic acid ethyl ester hydrochloride Synonym
- N-[(Ethoxycarbonyl)methyl]-N-methylamine hydrochloride Synonym
- 2-(Methylamino)acetic acid ethyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.61 g/mol | CAS Common Chemistry |
| 153.609 g/mol | RDKit | |
| 153.606 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4-6-2;/h6H,3-4H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NIDZUMSLERGAON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | Sarcosine ethyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 0.19069999999999998 | RDKit |
| 0.1907 | RDKit | |
| Molar Refractivity | 37.807700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 153.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 = 153.61 g/mol. Edit any field — others recompute live.
Related
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