Back to Search
Ethyl 2-Amino-4-Thiazolecarboxylate
CAS: 5398-36-7 | C6H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5398-36-7
Molecular Formula:
C6H8N2O2S
Molecular Mass:
172.21 g/mol
Names and Synonyms:
Ethyl 2-Amino-4-Thiazolecarboxylate
Ethyl 2-amino-1,3-thiazole-4-carboxylate
4-Thiazolecarboxylic acid, 2-amino-, ethyl ester
Ethyl 2-amino-4-thiazolecarboxylate
2-Amino-4-(ethoxycarbonyl)-1,3-thiazole
2-Amino-4-thiazolecarboxylic acid ethyl ester
2-Amino-4-ethoxycarbonylthiazole
2-Aminothiazol-4-carboxylic acid ethyl ester
NSC 43547
NSC 4464
2-Amino-1,3-thiazole-4-carboxylic acid ethyl ester
2-Imino-2,3-dihydro-thiazole-4-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1csc(=N)[nH]1
InChI:
InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8)
Key Properties
Melting Point
172 °C @ Solvent: Ethanol
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 | 172.21 g/mol | CAS Common Chemistry |
| 172.209 g/mol | RDKit | |
| 172.030648496 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=XHFUVBWCMLLKOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl 2-amino-4-thiazolecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.94 Ų | RDKit |
| LogP | 0.73237 | RDKit |
| Molar Refractivity | 40.48090000000001 | RDKit |
