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Molecule
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
Identifiers
CAS Registry Number
435342-17-9
SMILES
CCOC(=O)c1csc(=N)[nH]1.Cl
InChI Key
USZSUEYWDNADOK-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2S.ClH/c1-2-10-5(9)4-3-11-6(7)8-4;/h3H,2H2,1H3,(H2,7,8);1H
Names and Synonyms
- 4-Thiazolecarboxylic Acid, 2-Amino-, Ethyl Ester, Hydrochloride (1:1) Synonym
- 4-Thiazolecarboxylic acid, 2-amino-, ethyl ester, hydrochloride (1:1) Synonym
- 4-Thiazolecarboxylic acid, 2-amino-, ethyl ester, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.67 g/mol | CAS Common Chemistry |
| 208.67000000000002 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 |
| 1.1542 | RDKit | |
| Molar Refractivity | 47.72890000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 208.007326208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 208.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClN2O2S.
