Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
p-Hydroxyphenylthiourea
USAF B-75 · 4-HYDROXYPHENYLTHIOUREA · p-hydroxyphenylthiourea · N-(4-Hydroxyphenyl)thiourea · 1-(4-hydroxyphenyl)thiourea · 4-HYDROXYPHENYLTHIOUREA, 98+% · 1-(p-hydroxyphenyl)-2-thio-ure · 1-(4-Hydroxyphenyl)-2-thiourea
식별자 및 물리적 특성
| CAS No. | 1520-27-0 |
|---|---|
| 분자식 | C7H8N2OS |
| 평균 분자량 | 168.22 g/mol |
| 단동위원소 질량 | 168.03573388 g/mol |
| SMILES | NC(=S)Nc1ccc(O)cc1 |
| InChIKey | QICKOOCQSYZYQB-UHFFFAOYSA-N |
| PubChem CID | 2759331 |
| ChEMBL | CHEMBL1088500 |
| EC No. | 674-174-7 |
| DTXSID | DTXSID80164932 |
화학 및 물리적 성질
| XLogP | 0.4 |
|---|---|
| 극성 표면적 | 90.4 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 143 |
| 녹는점 | 214 °C |
| 끓는 점 | 341.5±44.0 °C(Predicted) |
| 밀도 | 1.450±0.06 g/cm3(Predicted) |
| 저장 조건 | 2-8°C |
| pKa(산도 계수) | 9.53±0.26(Predicted) |
| BRN | 1102429 |
| InChI | InChI=1S/C7H8N2OS/c8-7(11)9-5-1-3-6(10)4-2-5/h1-4,10H,(H3,8,9,11) |
| InChIKey | QICKOOCQSYZYQB-UHFFFAOYSA-N |
| SMILES | N(C1=CC=C(O)C=C1)C(N)=S |
안전 및 규제
| GHS 분류 | WarningH302 (80%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (20%) |
| RTECS 번호 | YT5250000 |
| 독성 | mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),National Technical Information Service. Vol. AD277-689, |
| 위험 문구(R) | 22 |
| 안전 문구(S) | 22-36/37 |
| 위험 등급 | IRRITANT |
용도
용도
1-(4-Hydroxyphenyl)thiourea is an intermediate in the synthesis of (SKI II), a nonlipid inhibitor of sphingosine kinase. SKI II s orally bioavailable and has shown significant inhibition of tumor growth in mice.