Back to Search
4-Thiazolecarboxylic Acid, 2-Amino-, Ethyl Ester, Hydrochloride (1:1)
CAS: 435342-17-9 | C6H9ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
435342-17-9
Molecular Formula:
C6H9ClN2O2S
Molecular Mass:
208.67 g/mol
Names and Synonyms:
4-Thiazolecarboxylic Acid, 2-Amino-, Ethyl Ester, Hydrochloride (1:1)
4-Thiazolecarboxylic acid, 2-amino-, ethyl ester, hydrochloride (1:1)
4-Thiazolecarboxylic acid, 2-amino-, ethyl ester, monohydrochloride
Identifiers:
SMILES:
CCOC(=O)c1csc(=N)[nH]1.Cl
InChI:
InChI=1S/C6H8N2O2S.ClH/c1-2-10-5(9)4-3-11-6(7)8-4;/h3H,2H2,1H3,(H2,7,8);1H
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 | 208.67 g/mol | CAS Common Chemistry |
| 208.67000000000002 g/mol | RDKit | |
| 208.007326208 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2S.ClH/c1-2-10-5(9)4-3-11-6(7)8-4;/h3H,2H2,1H3,(H2,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=USZSUEYWDNADOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Thiazolecarboxylic acid, 2-amino-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.15417 | RDKit |
| Molar Refractivity | 47.72890000000002 | RDKit |
