HuagongsheHuagongshe Chemistry Print Report · For research reference only
ethyl 2-methyl-1H-indole-3-carboxylate
ethyl 2-Methyl-1H-indole-3-carboxylate · Ethyl 2-Methyl-3-indolecarboxylate · Ethyl 2-methylindole-3-carboxylate 99% · 2-Methylindole-3-carboxylic acid ethyl ester · Ethyl 2-methyl-2,3-dihydro-indole-3-carboxylate · 1H-Indole-3-carboxylic acid, 2-methyl-, ethyl ester
Identifiers & Physical Properties
| CAS No. | 53855-47-3 |
|---|---|
| Molecular formula | C12H13NO2 |
| Average molar mass | 203.24 g/mol |
| Monoisotopic mass | 203.09462866 g/mol |
| SMILES | CCOC(=O)c1c(C)[nH]c2ccccc12 |
| InChIKey | ICXKIKDXKRONLF-UHFFFAOYSA-N |
| PubChem CID | 4072358 |
| DTXSID | DTXSID00399027 |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 42.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 3 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 242 |
| Melting point | 134-136 °C (lit.) |
| Boiling point | 344.1±22.0 °C(Predicted) |
| Density | 1.177±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 15.99±0.30(Predicted) |
| Appearance | Off-white to light yellow Solid |
| InChI | 1S/C12H13NO2/c1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11/h4-7,13H,3H2,1-2H3 |
| InChIKey | ICXKIKDXKRONLF-UHFFFAOYSA-N |
| SMILES | CCOC(=O)c1c(C)[nH]c2ccccc12 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Storage class | 13 - Non Combustible Solids |
Safety & Regulations
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
|---|---|
| Water hazard class (WGK) | 3 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 13 - Non Combustible Solids |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 |
Applications & Uses
Uses
Reactant for preparation of:2-methyl-3-[5-substituted phenyl-1,3,4-oxadiazol-2-yl]-1H-indoles as antimicrobial agentsAminoheterocycle via N-amination of heterocyclic compounds with O-benzoylhydroxylamines
General Description
Ethyl 2-methylindole-3-carboxylate is a 2-substituted 1H-indole-3-carboxylate derivative. It can be prepared by reacting 2-iodoaniline with ethyl acetoacetate sodium salt in the presence of copper iodide.