5-Amino-1,2,3-thiadiazole CAS#: 4100-41-8; 凯望编码 (ChemWhat Code): 622865
Identification
| 英文名 | 5-Amino-1,2,3-thiadiazole |
| IUPAC Name | thiadiazol-5-amine |
| 分子结构 |  |
| CAS编号 | 4100-41-8 |
| EINECS Number | 4100-41-8 |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| 别名 | 5-amino-1,2,3-thiadiazole5-amino[1,2,3]thiadiazol1,2,3-thiadiazol-5-amine |
| 分子式 | C2H3N3S |
| 分子量 | 101.127 |
| InChI | InChI=1S/C2H3N3S/c3-2-1-4-5-6-2/h1H,3H2 |
| InChI Key | PVGHNTXQMCYYGF-UHFFFAOYSA-N |
| Canonical SMILES | Nc1cnns1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US4113733 | Process for making 5-amino-1,2,3-thiadiazoles | 1978 |
| US4340742 | Process for making 5-mercapto-1,2,3-triazoles | 1982 |
| US4925926 | Preparation of cationic azo or hydrazone dyes in which the alkylation and the separation of the cationic dye are carried out continuously | 1990 |
Physical Data
| Appearance | Dark yellow to dark brown powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 152 | CHCl3 |
| 145 – 147 | benzene |
| 152 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| Chemical shifts | 1H | |
| Chemical shifts | 15N | |
| Chemical shifts | 13C | |
| Spin-spin coupling constants | 1H-13C |
| Description (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | 3335 – 3277 cm**(-1) |
| Spectrum |
| Description (UV/VIS Spectroscopy) |
| Absorption maxima |
Route of Synthesis (ROS)
| Conditions | Yield |
| With dmap; triethylamine In dichloromethane at 30℃; for 2h; | 66% |
| With dmap; triethylamine In dichloromethane at 30℃; for 2h; | 66% |
| With dmap; triethylamine In dichloromethane at 20℃; for 2h; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, 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 | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 101.132 |
| logP | -0.414 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 80.04 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Pharmaceutical Intermediates Serves as a versatile building block in drug discovery. Used in the synthesis of heterocyclic compounds with potential antimicrobial, anticancer, anticonvulsant, and anti-inflammatory activities. |
| Agrochemical Applications Intermediate for developing fungicides, herbicides, and insecticides containing thiadiazole moieties. |
| Coordination Chemistry & Material Science Can act as a ligand for metal complexes. Explored in functional materials, such as polymers and dyes, due to its electron-rich heteroaryl structure. |
| Synthetic Chemistry Applied as a precursor for introducing the 1,2,3-thiadiazole ring into more complex molecules. Useful in heterocyclic chemistry for structure–activity relationship (SAR) studies. |
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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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