5-아미노-3-페닐-1,2,4-티아디아졸
5-아미노-3-페닐-1,2,4-티아디아졸 · NSC 119930 · TIMTEC-BB SBB005511 · 2-methyl-2-oxolanamine · 4-thiadiazol-5-amine,3-phenyl-2 · 3-Phenyl-1,2,4-triazol-5-ylamine · 3-PHENYL-1,2,4-THIADIAZOL-5-AMINE · 5-Amino-3-phenyl-1,2,4-thidiazole
식별자 및 물리적 특성
| CAS No. | 17467-15-1 |
|---|---|
| 분자식 | C8H7N3S |
| 평균 분자량 | 177.23 g/mol |
| 단동위원소 질량 | 177.03606822 g/mol |
| SMILES | Nc1nc(-c2ccccc2)ns1 |
| InChIKey | OYAHSBDYBOBAAQ-UHFFFAOYSA-N |
| PubChem CID | 28561 |
| ChEMBL | CHEMBL47633 |
| EC No. | 241-485-0 |
| DTXSID | DTXSID4066204 |
| 현지명 | 5-아미노-3-페닐-1,2,4-티아디아졸 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 80 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 147 |
| LogP(분배 계수) | 2.2 |
| 녹는점 | 152-156 °C |
| 밀도 | 1.2353 (rough estimate) |
| 굴절률 | 1.5700 (estimate) |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 가루 |
| 색상 | 하얀색 |
| InChI | InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11) |
| InChIKey | OYAHSBDYBOBAAQ-UHFFFAOYSA-N |
| SMILES | S1C(N)=NC(C2=CC=CC=C2)=N1 |
| EPA | 1,2,4-Thiadiazol-5-amine, 3-phenyl- (17467-15-1) |
화학적 성질
LIGHT BROWNISH FINE CRYSTALLINE POWDER
안전 및 규제
| GHS 분류 | DangerH301 (81.8%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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 11 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (81.8%) |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29341000 |
| 위험 문구(R) | 36/37/38-20/21/22-41-22 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 36/37/39-26-22 |
| 위험 등급 | IRRITANT |
용도
개요
5-Amino-3-phenyl-1,2,4-thiadiazole is an important organic synthetic reagent with remarkable reactivity and stability and has been used in the synthesis of a variety of heterocyclic compounds including 1,2,4-triazol-3-ylphenyls, derivatives of 2-aryl-5-amino-thiadiazole, 5-amino-1,2,4-thiadiazol-3-phenyls, and 5 -amino-1,2,4-thiadiazole-3-phenyl-3-methyl derivatives. It is also used in the synthesis of polymers such as poly(5-amino-3-phenyl-1,2,4-thiadiazole). In addition, 5-amino-3-phenyl-1,2,4-thiadiazole is an inhibitor of cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX). The compound inhibits the release of pro-inflammatory cytokines such as tumour necrosis factor-α (TNF-α) and interleukin-1β (IL-1β).
용도
3-Phenyl-1,2,4-thiadiazol-5-amine is used as a reactant in the preparation of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists.