HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,3,4-Thiadiazole, 2-amino-5-methyl-
5-METHYL-1,3,4-THIADIAZOL-2-AMINE · 5-methyl-1,3,4-thiadiazole-2-amine · usafcy-3 · TOSLAB 27625 · AKOS BBS-00007966 · VITAS-BB TBB000116 · TIMTEC-BB SBB000045 · 2-AMINO-5-METHYLTHIADIAZOLE
Identifiers & Physical Properties
| CAS No. | 108-33-8 |
|---|---|
| Molecular formula | C3H5N3S |
| Average molar mass | 115.16 g/mol |
| Monoisotopic mass | 115.02041835 g/mol |
| SMILES | Cc1nnc(N)s1 |
| InChIKey | HMPUHXCGUHDVBI-UHFFFAOYSA-N |
| PubChem CID | 66949 |
| ChEMBL | CHEMBL1288960 |
| ChEBI | CHEBI:194873 |
| EC No. | 203-573-7 |
| DTXSID | DTXSID70148347 |
Chemical & Physical Properties
| XLogP | 0.4 |
|---|---|
| Topological polar surface area | 80 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 0 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 67 |
| Solubility | >17.3 [ug/mL] (The mean of the results at pH 7.4)DMSO (Sparingly), Methanol (Slightly) |
| Melting point | 223-228 °C |
| Boiling point | 261.2±23.0 °C(Predicted) |
| Density | 1.287 (estimate) |
| Refractive index | 1.5800 (estimate) |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| Physical state | solid |
| pKa (acidity coefficient) | 3.84±0.10(Predicted) |
| Color | Off-White |
| InChI | InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) |
| InChIKey | HMPUHXCGUHDVBI-UHFFFAOYSA-N |
| SMILES | S1C(C)=NN=C1N |
| CAS DataBase Reference | 108-33-8(CAS DataBase Reference) |
| FDA UNII | NC799929EM |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P301+P312-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 24/25-37/39-26 |
| Water hazard class (WGK) | 3 |
| RTECS number | XI3500000 |
| Hazard Note | Irritant |
| Customs code | 29349990 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.7%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.7%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| RTECS number | XI3500000 |
| Customs code | 29349990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 24/25-37/39-26 |
| Storage class | 11 - Combustible Solids |
Applications & Uses
Uses
2-Amino-5-methyl-1,3,4-thiadiazole was used as a reagent in the synthesis of substituted 5H-benzo[i][1,3,4]thiadiazolo[3,2-a]quinazoline-6,7-diones which diplayed good cytotoxic activities. Also used in the design of new phenothiazine-thiadiazole hybrids for development of antitubercular agents.