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Molecule
Methyl 3-Amino-4-Methylthiophene-2-Carboxylate
CAS: 85006-31-1 · C7H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85006-31-1
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
85006-31-1
SMILES
COC(=O)c1scc(C)c1N
InChI Key
YICRPERKKBDRSP-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
Names and Synonyms
- Methyl 3-Amino-4-Methylthiophene-2-Carboxylate Common Name
- 2-Thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester Synonym
- Methyl 3-amino-4-methylthiophene-2-carboxylate Synonym
- 2-Methoxycarbonyl-3-amino-4-methylthiophene Synonym
- 3-Amino-4-methylthiophene-2-carboxylic acid methyl ester Synonym
- 3-Amino-4-methyl-2-methoxycarbonylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.221 g/mol | RDKit | |
| 173.107 g/mol | chempirical lib | |
| 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 |
| 1.4253 | RDKit | |
| Molar Refractivity | 44.80790000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 171.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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| 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.
External Resources
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MW = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
