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Methyl 3-Amino-4-Methylthiophene-2-Carboxylate
CAS: 85006-31-1 | C7H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85006-31-1
Molecular Formula:
C7H9NO2S
Molecular Mass:
171.22 g/mol
Names and Synonyms:
Methyl 3-Amino-4-Methylthiophene-2-Carboxylate
2-Thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester
Methyl 3-amino-4-methylthiophene-2-carboxylate
2-Methoxycarbonyl-3-amino-4-methylthiophene
3-Amino-4-methylthiophene-2-carboxylic acid methyl ester
3-Amino-4-methyl-2-methoxycarbonylthiophene
Identifiers:
SMILES:
COC(=O)c1scc(C)c1N
InChI:
InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
Key Properties
Melting Point
84-85 °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 | 171.22 g/mol | CAS Common Chemistry |
| 171.221 g/mol | RDKit | |
| 171.035399528 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1SC=C(C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YICRPERKKBDRSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | Methyl 3-amino-4-methylthiophene-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.4253200000000001 | RDKit |
| Molar Refractivity | 44.80790000000001 | RDKit |
