HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,4-Dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
AKOS B000485 · AKOS NCG-0060 · ART-CHEM-BB B000485 · TIMTEC-BB SBB009175 · OTAVA-BB BB7020310252 · DIMETHYL 5-AMINO-3-METHYL-2,4-THIOPHENEDICARBOXYLATE · Dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate · 5-Amino-3-methylthiophene-2,4-dicarboxylic aciddiumethyl
Identifiers & Physical Properties
| CAS No. | 103765-33-9 |
|---|---|
| Molecular formula | C9H11NO4S |
| Average molar mass | 229.26 g/mol |
| Monoisotopic mass | 229.04087901 g/mol |
| SMILES | COC(=O)c1sc(N)c(C(=O)OC)c1C |
| InChIKey | JNLHLSOENLVUIJ-UHFFFAOYSA-N |
| PubChem CID | 607607 |
| EC No. | 672-036-0 |
| DTXSID | DTXSID80345860 |
Chemical & Physical Properties
| XLogP | 2.2 |
|---|---|
| Topological polar surface area | 107 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 4 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 271 |
| Melting point | 142-143°C |
| Boiling point | 346.9±37.0 °C(Predicted) |
| Density | 1.323±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | -0.58±0.10(Predicted) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H335-H319-H315 |
| GHS precautionary statements | P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36 |
| Hazard class | IRRITANT |
| Customs code | 29349990 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Customs code | 29349990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36 |
| Hazard class | IRRITANT |
| GHS hazard statements | H335-H319-H315 |
| GHS precautionary statements | P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362 |
Applications & Uses
Uses
dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate is a useful reactant for the synthesis of fused pyrimidin-4-ones, and substituted thieno[2,3-d]pyrimidin-4(3H)-one derivatives.