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2-Aminothiazoline-4-Carboxylic Acid
CAS: 2150-55-2 | C4H6N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2150-55-2
Molecular Formula:
C4H6N2O2S
Molecular Mass:
146.17 g/mol
Names and Synonyms:
2-Aminothiazoline-4-Carboxylic Acid
4-Thiazolecarboxylic acid, 2-amino-4,5-dihydro-
NSC 25069
2-Thiazoline-4-carboxylic acid, 2-amino-
2-Amino-4,5-dihydro-4-thiazolecarboxylic acid
2-Aminothiazoline-4-carboxylic acid
2-Iminothiazolidine-4-carboxylic acid
DL-2-Aminothiazoline-4-carboxylic acid
DL-2-Amino-Δ2-thiazoline-4-carboxylic acid
DL-2-Amino-2-thiazolin-4-carboxylic acid
2-Amino-2-thiazoline-4-carboxylic acid
2-Imino-1,3-thiazolidine-4-carboxylic acid
2-Amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid
2-Amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate
Identifiers:
SMILES:
N=C1NC(C(=O)O)CS1
InChI:
InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)
Key Properties
Melting Point
212 °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 | 146.17 g/mol | CAS Common Chemistry |
| 146.171 g/mol | RDKit | |
| 146.014998432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Aminothiazoline-4-carboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VHPXSBIFWDAFMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | 2-Aminothiazoline-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.18 Ų | RDKit |
| LogP | -0.2892300000000001 | RDKit |
| Molar Refractivity | 34.744200000000006 | RDKit |
