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Molecule
Methyl 2-Amino-3-Thiophenecarboxylate
CAS: 4651-81-4 · C6H7NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4651-81-4
- Molecular Formula
- C6H7NO2S
- Molecular Mass
- 157.19 g/mol
Identifiers
CAS Registry Number
4651-81-4
SMILES
COC(=O)c1ccsc1N
InChI Key
DGGJQLCAYQCPDD-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3
Names and Synonyms
- Methyl 2-Amino-3-Thiophenecarboxylate Common Name
- 3-Thiophenecarboxylic acid, 2-amino-, methyl ester Synonym
- Methyl 2-amino-3-thiophenecarboxylate Synonym
- 2-Amino-3-methoxycarbonylthiophene Synonym
- 2-Amino-3-carbomethoxythiophene Synonym
- 2-Amino-3-thiophenecarboxylic acid methyl ester Synonym
- NSC 523742 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.19 g/mol | CAS Common Chemistry |
| 157.194 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CSC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGGJQLCAYQCPDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | Methyl 2-amino-3-thiophenecarboxylate | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 157.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 157.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2S.
