HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Aminothiophene-3-carbonitrile
2-AMINOTHIOPHENE-3-CARBONITRILE · AKOS 92285 · AKOS B014697 · Compound Fr16663 · AKOS BBS-00006621 · BUTTPARK 36\18-34 · ART-CHEM-BB B014697 · TIMTEC-BB SBB005484
Identifiers & Physical Properties
| CAS No. | 4651-82-5 |
|---|---|
| Molecular formula | C5H4N2S |
| Average molar mass | 124.17 g/mol |
| Monoisotopic mass | 124.00951913 g/mol |
| SMILES | N#Cc1ccsc1N |
| InChIKey | XVGHZFWFGXDIOU-UHFFFAOYSA-N |
| PubChem CID | 736607 |
| ChEMBL | CHEMBL5218826 |
| EC No. | 610-308-2 |
| DTXSID | DTXSID90353072 |
Chemical & Physical Properties
| XLogP | 1.5 |
|---|---|
| Topological polar surface area | 78.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 0 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 126 |
| Melting point | 104-108 °C |
| Boiling point | 318℃ |
| Density | 1.33 |
| Flash point | 146℃ |
| Storage conditions | under inert gas (nitrogen or Argon) at 2–8 °C |
| Physical state | powder to crystalline |
| pKa (acidity coefficient) | -0.28±0.10(Predicted) |
| Color | White to Light yellow to Light orange |
| InChI | InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2 |
| InChIKey | XVGHZFWFGXDIOU-UHFFFAOYSA-N |
| SMILES | C1(N)SC=CC=1C#N |
| CAS DataBase Reference | 4651-82-5(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H302-H315-H318-H335 |
| GHS precautionary statements | P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 20/21/22-36/37/38-41-37/38-22 |
| Safety statements (S) | 36/37-39-26 |
| UN transport number | 3439 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Customs code | 2934999090 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | DangerH302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.6%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Water hazard class (WGK) | 3 |
| UN transport number | 3439 |
| Customs code | 2934999090 |
| Risk statements (R) | 20/21/22-36/37/38-41-37/38-22 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 36/37-39-26 |
| Hazard class | IRRITANTAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H315-H318-H335 |
| GHS precautionary statements | P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 |
Applications & Uses
Uses
2-Aminothiophene-3-carboxynitrile is a pharmaceutical intermediate. Due to its important role in immunity, HPK1 inhibitors play an important role in malignant solid tumors or hematological malignancies (such as acute myeloid leukemia, bladder epithelial carcinoma, breast cancer, colon cancer, lung cancer, pancreatic cancer, melanoma), autoimmune diseases (such as systemic lupus erythematosus, psoriatic arthritis), and inflammatory responses.