HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzothiazol-5-amine
benzo[d]thiazol-5-aMine · 5-AMinobenzothiazole · BENZOTHIAZOL-5-YLAMINE · 5-Amino-1,3-benzothiazole · NSC 170655 · 5-BENZOTHIAZOLAMINE · CHEMBRDG-BB 4003348 · benzothiazol-5-amine
Identifiers & Physical Properties
| CAS No. | 1123-93-9 |
|---|---|
| Molecular formula | C7H6N2S |
| Average molar mass | 150.2 g/mol |
| Monoisotopic mass | 150.02516937 g/mol |
| SMILES | Nc1ccc2scnc2c1 |
| InChIKey | UJZYHMZRXGNDFB-UHFFFAOYSA-N |
| PubChem CID | 70749 |
| EC No. | 214-381-8 |
| DTXSID | DTXSID00149988 |
Chemical & Physical Properties
| XLogP | 1.3 |
|---|---|
| Topological polar surface area | 67.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 0 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 129 |
| Melting point | 55 °C |
| Boiling point | 323.1±15.0 °C(Predicted) |
| Density | 1.383 |
| Storage conditions | 2-8°C(protect from light) |
| Physical state | powder |
| pKa (acidity coefficient) | 2.44±0.10(Predicted) |
| Color | Yellow |
| Solubility | Sparingly soluble in water.(0.26 g/L) (25°C), |
| InChI | InChI=1S/C7H6N2S/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2 |
| InChIKey | UJZYHMZRXGNDFB-UHFFFAOYSA-N |
| SMILES | S1C2=CC=C(N)C=C2N=C1 |
| GHS pictogram | GHS06 |
| Signal word | Warning |
| GHS hazard statements | H301-H311-H315-H319-H332-H335 |
| GHS precautionary statements | P261-P280-P301+P310a-P305+P351+P338-P405-P501a |
| Hazard symbols | Xn |
| Risk statements (R) | 20/21/22-36/37/38-36-22 |
| Safety statements (S) | 22-26-36/37/39 |
| UN transport number | 2811 |
| Hazard Note | Harmful |
| TSCA inventory status | Yes |
| Hazard class | IRRITANT |
| Customs code | 2934208090 |
Safety & Regulations
| GHS classification | WarningH302+H312+H332 (10%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (70%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (90%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (80%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (80%): 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, 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 10 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 (100%)Acute Tox. 4 (70%)Skin Irrit. 2 (90%)Eye Irrit. 2 (100%)Acute Tox. 4 (80%)STOT SE 3 (80%) |
| TSCA inventory status | Yes |
| UN transport number | 2811 |
| Customs code | 2934208090 |
| Risk statements (R) | 20/21/22-36/37/38-36-22 |
| Signal word | Warning |
| GHS pictogram | GHS06 |
Applications & Uses
Uses
It is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.