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Ethyl 2-Amino-4-Thiazoleacetate
CAS: 53266-94-7 | C7H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53266-94-7
Molecular Formula:
C7H10N2O2S
Molecular Mass:
186.24 g/mol
Names and Synonyms:
Ethyl 2-Amino-4-Thiazoleacetate
4-Thiazoleacetic acid, 2-amino-, ethyl ester
(2-Amino-thiazole-4-yl)acetic acid ethyl ester
Ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate
Ethyl (2-amino-1,3-thiazol-4-yl)acetate
Ethyl 2-amino-4-thiazoleacetate
Ethyl 2-aminothiazol-4-ylacetate
2-Amino-4-(carbethoxymethyl)thiazole
2-Amino-4-thiazoleacetic acid ethyl ester
(2-Amino-1,3-thiazol-4-yl)acetic acid ethyl ester
Ethyl 2-(2-aminothiazol-4-yl)acetate
(2-Amino-4-thiazolyl)acetic acid ethyl ester
2-(2-Aminothiazol-4-yl)acetic acid ethyl ester
2-Amino-4-[(ethoxycarbonyl)methyl]thiazole
2-Amino-4-(ethoxycarbonylmethyl)-1,3-thiazole
Identifiers:
SMILES:
CCOC(=O)Cc1csc(=N)[nH]1
InChI:
InChI=1S/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)
Key Properties
Melting Point
94-95 °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 | 186.24 g/mol | CAS Common Chemistry |
| 186.23600000000002 g/mol | RDKit | |
| 186.04629856 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SHQNGLYXRFCPGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | Ethyl 2-amino-4-thiazoleacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.94 Ų | RDKit |
| LogP | 0.6612700000000001 | RDKit |
| Molar Refractivity | 44.86140000000001 | RDKit |
