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Ethyl 2-Amino-5-Methylthiophene-3-Carboxylate
CAS: 4815-32-1 | C8H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4815-32-1
Molecular Formula:
C8H11NO2S
Molecular Mass:
185.25 g/mol
Names and Synonyms:
Ethyl 2-Amino-5-Methylthiophene-3-Carboxylate
3-Thiophenecarboxylic acid, 2-amino-5-methyl-, ethyl ester
Ethyl 2-amino-5-methylthiophene-3-carboxylate
2-Amino-3-carboethoxy-5-methylthiophene
2-Amino-5-methylthiophene-3-carboxylic acid ethyl ester
2-Amino-5-methyl-3-ethoxycarbonylthiophene
2-Amino-3-ethoxycarbonyl-5-methylthiophene
Identifiers:
SMILES:
CCOC(=O)c1cc(C)sc1N
InChI:
InChI=1S/C8H11NO2S/c1-3-11-8(10)6-4-5(2)12-7(6)9/h4H,3,9H2,1-2H3
Key Properties
Melting Point
44-45 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 |
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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 |
| 185.24799999999996 g/mol | RDKit | |
| 185.051049592 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=C(SC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-3-11-8(10)6-4-5(2)12-7(6)9/h4H,3,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYBUNZGJQVYGTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Name | Ethyl 2-amino-5-methylthiophene-3-carboxylate | 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 | 1.81542 | RDKit |
| Molar Refractivity | 49.42490000000001 | RDKit |
