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Methyl 3-Aminothiophene-2-Carboxylate
CAS: 22288-78-4 | C6H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22288-78-4
Molecular Formula:
C6H7NO2S
Molecular Mass:
157.19 g/mol
Names and Synonyms:
Methyl 3-Aminothiophene-2-Carboxylate
2-Thiophenecarboxylic acid, 3-amino-, methyl ester
3-Amino-2-methoxycarbonylthiophene
Methyl 3-amino-2-thiophenecarboxylate
3-Amino-2-thiophenecarboxylic acid methyl ester
3-Aminothiophen-2-carboxylic acid methyl ester
Methyl 3-aminothiophene-2-carboxylate
Identifiers:
SMILES:
COC(=O)c1sccc1N
InChI:
InChI=1S/C6H7NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3
Key Properties
Boiling Point
101 °C
CAS Common Chemistry
Melting Point
65 °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 | 157.19 g/mol | CAS Common Chemistry |
| 157.19400000000002 g/mol | RDKit | |
| 157.019749464 g/mol | RDKit | |
| Boiling Point | 101 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1SC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWEQNZZOOFKOER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | Methyl 3-aminothiophene-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.1169 | RDKit |
| Molar Refractivity | 40.07090000000001 | RDKit |
