Back to Search
Ethyl 2-Amino-4,5-Dimethylthiophene-3-Carboxylate
CAS: 4815-24-1 | C9H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4815-24-1
Molecular Formula:
C9H13NO2S
Molecular Mass:
199.27 g/mol
Names and Synonyms:
Ethyl 2-Amino-4,5-Dimethylthiophene-3-Carboxylate
3-Thiophenecarboxylic acid, 2-amino-4,5-dimethyl-, ethyl ester
Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate
2-Amino-3-carbethoxy-4,5-dimethylthiophene
2-Amino-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester
NSC 86908
2-Amino-3-(ethoxycarbonyl)-4,5-dimethylthiophene
Identifiers:
SMILES:
CCOC(=O)c1c(N)sc(C)c1C
InChI:
InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3
Key Properties
Melting Point
91-92 °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 | 199.27 g/mol | CAS Common Chemistry |
| 199.27499999999998 g/mol | RDKit | |
| 199.066699656 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=C(SC(=C1C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYSDXODDWAQWJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.1238400000000004 | RDKit |
| Molar Refractivity | 54.16190000000001 | RDKit |
