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2-Amino-5-Ethyl-3-Thiophenecarboxylic Acid Methyl Ester
CAS: 19156-63-9 | C8H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19156-63-9
Molecular Formula:
C8H11NO2S
Molecular Mass:
185.25 g/mol
Names and Synonyms:
2-Amino-5-Ethyl-3-Thiophenecarboxylic Acid Methyl Ester
3-Thiophenecarboxylic acid, 2-amino-5-ethyl-, methyl ester
Methyl 5-ethyl-2-amino-thiophene-3-carboxylate
Methyl 2-amino-5-ethyl-3-thiophenecarboxylate
2-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester
Identifiers:
SMILES:
CCc1cc(C(=O)OC)c(N)s1
InChI:
InChI=1S/C8H11NO2S/c1-3-5-4-6(7(9)12-5)8(10)11-2/h4H,3,9H2,1-2H3
Key Properties
Melting Point
62 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.248 g/mol | RDKit | |
| 185.051049592 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(SC1N)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-3-5-4-6(7(9)12-5)8(10)11-2/h4H,3,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFGOHKLTZXZUPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 2-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.6793 | RDKit |
| Molar Refractivity | 49.448900000000016 | RDKit |
