Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid
(S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid · (S)-1-Boc-4,4-difluoropyrrolidine-2-carboxylic acid · EOS-60318 · )-4,4-difL · BOC-L-PRO(4,4-DIFLUORO) · Boc-4,4-difluoro-L-Pro-OH · BOC-4,4-DIFLUORO-L-PROLINE · (S)-1-(tert-ButoxycarbonyL
![(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid 분자 구조식](/img/chemical/22977458.png)
식별자 및 물리적 특성
| CAS No. | 203866-15-3 |
|---|---|
| 분자식 | C10H15F2NO4 |
| 평균 분자량 | 251.23 g/mol |
| 단동위원소 질량 | 251.0969144 g/mol |
| SMILES | CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O |
| InChIKey | WTMZYKCXBXPVPT-LURJTMIESA-N |
| PubChem CID | 22977458 |
| EC No. | 633-844-9 |
| DTXSID | DTXSID90629289 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 66.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 338 |
| 녹는점 | 120-124 °C |
| 끓는 점 | 340.4±42.0 °C(Predicted) |
| 밀도 | 1.31±0.1 g/cm3(Predicted) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| pKa(산도 계수) | 3.06±0.40(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | White to Light yellow to Light orange |
| InChI | InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)/t6-/m0/s1 |
| InChIKey | WTMZYKCXBXPVPT-LURJTMIESA-N |
| SMILES | N1(C(OC(C)(C)C)=O)CC(F)(F)C[C@H]1C(O)=O |
화학적 성질
solid
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
N-Boc-4,4-difluoro-L-proline is a reagent used in the preparation of structure-activity relationship and pharmacokinetics of pyrrolotriazines as pan-Aurora kinase inhibitors and anti tumor agents.