Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1,3-벤조티아졸-5-아민
1,3-벤조티아졸-5-아민 · benzo[d]thiazol-5-aMine · 5-AMinobenzothiazole · BENZOTHIAZOL-5-YLAMINE · 5-Amino-1,3-benzothiazole · NSC 170655 · 5-BENZOTHIAZOLAMINE · CHEMBRDG-BB 4003348
식별자 및 물리적 특성
| CAS No. | 1123-93-9 |
|---|---|
| 분자식 | C7H6N2S |
| 평균 분자량 | 150.2 g/mol |
| 단동위원소 질량 | 150.02516937 g/mol |
| SMILES | Nc1ccc2scnc2c1 |
| InChIKey | UJZYHMZRXGNDFB-UHFFFAOYSA-N |
| PubChem CID | 70749 |
| EC No. | 214-381-8 |
| DTXSID | DTXSID00149988 |
| 현지명 | 1,3-벤조티아졸-5-아민 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 67.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 129 |
| 녹는점 | 55 °C |
| 끓는 점 | 323.1±15.0 °C(Predicted) |
| 밀도 | 1.383 |
| 저장 조건 | 2-8°C(protect from light) |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 2.44±0.10(Predicted) |
| 색상 | 노란색 |
| 용해도 | 물에 난용성.(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 |
안전 및 규제
| GHS 분류 | 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 등재 상태 | Yes |
| 운송 번호(UN) | 2811 |
| 관세 코드 | 2934208090 |
| 위험 문구(R) | 20/21/22-36/37/38-36-22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 22-26-36/37/39 |
| 위험 등급 | IRRITANT |
용도
용도
It is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.