Methyl 3-amino-4-methylthiophene-2-carboxylate CAS#: 85006-31-1; 凯望编码 (ChemWhat Code): 17483
Identification
| 英文名 | Methyl 3-amino-4-methylthiophene-2-carboxylate |
| IUPAC Name | 3-Amino-4-methyl-2-thiophenecarboxylic acid methyl ester |
| 分子结构 |  |
| CAS编号 | 85006-31-1 |
| EINECS Number | 285-060-8 |
| MDL Number | MFCD00051822 |
| Beilstein Registry Number | No data available |
| 别名 | 3-amino-4-methyl-2-thiophenecarboxylic acid methyl estermethyl 3-amino-4-methylthiophene-2-carboxylate3-amino-4-methylthiophene-2-carboxylic acid methyl ester |
| 分子式 | C7H9NO2S |
| 分子量 | 171.21 |
| InChI | InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3 |
| InChI Key | YICRPERKKBDRSP-UHFFFAOYSA-N |
| Canonical SMILES | Cc1csc(c1N)C(=O)OC |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2013/53370 | THIENO[3,2-d]PYRIMIDINE DERIVATIVES HAVING INHIBITORY ACTIVITY ON PROTEIN KINASES | 2013 |
| US2013/331387 | HETEROARYL DERIVATIVES AS ALPHA7 NACHR MODULATORS | 2013 |
| US2014/100366 | PROCESS FOR MAKING THIENOPYRIMIDINE COMPOUNDS | 2014 |
Physical Data
| Appearance | White to cream powder with no foreign particles |
| Solubility | Soluble in chloroform (slightly) and methanol (slightly). |
| Flash Point | 100°C |
| Refractive index | 1.5560 (estimate) |
| Sensitivity | Air Sensitive & Hygroscopic |
| Melting Point, °C | Solvent (Melting Point) |
| 84 – 85 | methanol |
Spectra
| No data available |
Route of Synthesis (ROS)
| Conditions | Yield |
| With lithium aluminium hydride In tetrahydrofuran at 0 – 80℃; for 3h; Inert atmosphere; | 96% |
| With lithium aluminium hydride In tetrahydrofuran for 3.5h; Cooling with ice; Reflux; | 60.6% |
| Stage #1: 3-amino-4-methyl-2-thiophenecarboxylic acid methyl ester With lithium aluminium hydride In tetrahydrofuran for 3.5h; Cooling with ice; Reflux; Stage #2: With sodium hydroxide In tetrahydrofuran; water monomer at 0℃; for 1h; | 60.6% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (77.1%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (77.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (75.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H412 (21.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD 65/kg |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 171.22 |
| logP | 1.138 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 80.56 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Used as a pharmaceutical intermediate. |
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认证生产商 | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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其他供应商 | |
| Watson International Limited | 访问Watson官网 |
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