4-페닐-1,2,3-티아디아졸
4-페닐-1,2,3-티아디아졸 · BUTTPARK 91\16-70 · 4-phenylthiadiazole · 4-Phenyl-1,2,3-thiadiazole · 1,2,3-Thiadiazole, 4-phenyl- · 4-Phenyl-1,2,3-thiadiazole ,98%
식별자 및 물리적 특성
| CAS No. | 25445-77-6 |
|---|---|
| 분자식 | C8H6N2S |
| 평균 분자량 | 162.21 g/mol |
| 단동위원소 질량 | 162.02516937 g/mol |
| SMILES | c1ccc(-c2csnn2)cc1 |
| InChIKey | AWPNFXRMNNPKDW-UHFFFAOYSA-N |
| PubChem CID | 270010 |
| ChEMBL | CHEMBL341811 |
| EC No. | 636-735-4 |
| DTXSID | DTXSID50296830 |
| 현지명 | 4-페닐-1,2,3-티아디아졸 |
화학 및 물리적 성질
| XLogP | 2.4 |
|---|---|
| 극성 표면적 | 54 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 123 |
| LogP(분배 계수) | 2.42 |
| 녹는점 | 78°C |
| 끓는 점 | 100°C 1,5mm |
| 밀도 | 1.241±0.06 g/cm3(Predicted) |
| 인화점 | 100°C/1.5mm |
| 저장 조건 | Store at -20°C |
| 용해도 | DMF: 3 mg/mlDMSO: 30 mg/mlDMSO:PBS (pH 7.2) (1:1): 0.5 mg/mlEthanol: 10 mg/ml |
| 물리적 상태 | 결정성 고체 |
| pKa(산도 계수) | -4.23±0.22(Predicted) |
| BRN | 119480 |
화학적 성질
Off-white to light brown solid
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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 40 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. 4 (100%) |
| 관세 코드 | 29420000 |
| 위험 표시 | Xi |
| 안전 문구(S) | 22-24/25 |
| 위험 등급 | IRRITANT |
용도
개요
Cytochrome P450 (CYP450) enzymes are a superfamily of oxidative catalysts important in the biosynthesis and metabolism of a wide range of endogenous molecules as well as the metabolism of xenobiotics. For example, CYP2B4 metabolizes substituted amines, CYP2E1 metabolizes various alcohols and halogenated alkenes, and CYP1A2 catalyzes the oxygenation of aromatic compounds and polycyclic hydrocarbons. 4-phenyl-1,2,3-Thiadiazole is, at 100 μM, a selective inhibitor of certain CYP450 enzymes (CYP2B4, CYP2E1), but not others (CYP1A2), with inactivation occurring in a mechanism-based manner. 1,2,3-Thiadiazole compounds and their derivatives, including 4-phenyl-1,2,3-thiadiazole, are also commonly used as fungicides, herbicides, and plant growth regulators.