Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-(Chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
Etrasimo · Etrasimod Impurity 4 · 4-Cyclopentyl-3-(trifluoromethyl)benzyl Chloride · 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene · Benzene, 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)- · 4-CHLOROMETHYL-1-CYCLOPENTYL-2-TRIFLUOROMETHYL-BENZENE(WXG02030) · BenChemicalbookzene,4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)-
식별자 및 물리적 특성
| CAS No. | 957208-65-0 |
|---|---|
| 분자식 | C13H14ClF3 |
| 평균 분자량 | 262.7 g/mol |
| SMILES | FC(F)(F)c1cc(CCl)ccc1C1CCCC1 |
| InChIKey | NUFXNFBJDGCADP-UHFFFAOYSA-N |
| PubChem CID | 53402602 |
| EC No. | 855-146-5 |
화학 및 물리적 성질
| XLogP | 5.2 |
|---|---|
| 극성 표면적 | 0 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 246 |
| 끓는 점 | 293.7±35.0 °C(Predicted) |
| 밀도 | 1.226±0.06 g/cm3(Predicted) |
| InChI | InChI=1S/C13H14ClF3/c14-8-9-5-6-11(10-3-1-2-4-10)12(7-9)13(15,16)17/h5-7,10H,1-4,8H2 |
| InChIKey | NUFXNFBJDGCADP-UHFFFAOYSA-N |
| SMILES | C1(C2CCCC2)=CC=C(CCl)C=C1C(F)(F)F |
안전 및 규제
| GHS 분류 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 신호 어 | Warning |
| 유해·위험 문구 | 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302 |
용도
용도
4-chloromethyl-1-cyclopentyl-2-(trifluoromethyl)benzene is a precursor of APD334, which is a potent functional antagonist of S1P1 and has a favourable PK/PD profile, producing robust lymphocyte lowering at relatively low plasma concentrations in several preclinical species[1].