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Molecule
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
Identifiers
CAS Registry Number
2150-55-2
SMILES
N=C1NC(C(=O)O)CS1
InChI Key
VHPXSBIFWDAFMB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)
Names and Synonyms
- 2-Aminothiazoline-4-Carboxylic Acid Synonym
- 4-Thiazolecarboxylic acid, 2-amino-4,5-dihydro- Synonym
- NSC 25069 Synonym
- 2-Thiazoline-4-carboxylic acid, 2-amino- Synonym
- 2-Amino-4,5-dihydro-4-thiazolecarboxylic acid Synonym
- 2-Aminothiazoline-4-carboxylic acid Synonym
- 2-Iminothiazolidine-4-carboxylic acid Synonym
- DL-2-Aminothiazoline-4-carboxylic acid Synonym
- DL-2-Amino-Δ2-thiazoline-4-carboxylic acid Synonym
- DL-2-Amino-2-thiazolin-4-carboxylic acid Synonym
- 2-Amino-2-thiazoline-4-carboxylic acid Synonym
- 2-Imino-1,3-thiazolidine-4-carboxylic acid Synonym
- 2-Amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid Synonym
- 2-Amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.17 g/mol | CAS Common Chemistry |
| 146.171 g/mol | RDKit | |
| 146.164 g/mol | chempirical lib | |
| 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 |
| -0.2892 | RDKit | |
| Molar Refractivity | 34.744200000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 146.014998432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 146.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O2S.
