tert-Butyl piperazine-1-carboxylate
1-BOC-PIPERAZINE · BOC-PIPERAZINE · N-BOC-PIPERAZINE · PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER · TERT-BUTYL 1-PIPERAZINECARBOXYLATE · 1-N-BOC-PIPERAZINE · 1-(TERT-BUTOXYCARBONYL)PIPERAZINE · N-(TERT-BUTYLOXYCARBONYL)-PIPERAZINE
식별자 및 물리적 특성
| CAS No. | 57260-71-6 |
|---|---|
| 분자식 | C9H18N2O2 |
| 평균 분자량 | 186.25 g/mol |
| 단동위원소 질량 | 186.13682782 g/mol |
| SMILES | CC(C)(C)OC(=O)N1CCNCC1 |
| InChIKey | CWXPZXBSDSIRCS-UHFFFAOYSA-N |
| PubChem CID | 143452 |
| ChEMBL | CHEMBL6176768 |
| EC No. | 611-489-0 |
| DTXSID | DTXSID30205884 |
화학 및 물리적 성질
| XLogP | 0.5 |
|---|---|
| 극성 표면적 | 41.6 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 181 |
| 녹는점 | 43-47 °C(lit.) |
| 끓는 점 | 98-100 |
| 밀도 | 1.030±0.06 g/cm3(Predicted) |
| 인화점 | >230 °F |
| 저장 조건 | Keep in dark place,Inert atmosphere,2-8°C |
| 용해도 | DMSO에 용해됨 |
| pKa(산도 계수) | 8.45±0.10(Predicted) |
| 물리적 상태 | 저융점 결정질 덩어리 |
| 색상 | 흰색에서 밝은 노란색 |
| 용해도 | 에틸 아세테이트, 메탄올 및 물에 용해됩니다. |
| BRN | 879985 |
| InChI | 1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3 |
| InChIKey | CWXPZXBSDSIRCS-UHFFFAOYSA-N |
| SMILES | CC(C)(C)OC(=O)N1CCNCC1 |
| NIST | T-butyl 1-piperaziencarboxylate(57260-71-6) |
화학적 성질
Waxy Solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 14.1% (10 of 71) of reports.WarningH315 (76.1%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (73.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (74.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 71 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 10 of 71 reports by companies.There are 14 notifications provided by 61 of 71 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Status: Active Update: 27-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17850Status: Active Update: 18-09-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16530Status: Active Update: 30-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6089 |
| Hazard Classes and Categories | Skin Irrit. 2 (76.1%)Eye Irrit. 2 (73.2%)STOT SE 3 (74.6%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | 3263 |
| 관세 코드 | 29335995 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| F 고인화성물질 | 3-10-34 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
1-Boc-piperazine undergoes Buchwald-Hartwig amination with various aryl halides to form corresponding amine derivatives. It can be used to synthesize monosubstituted piperazine intermediates of many bioactive molecules and piperazine containing drug substances, such as trazodone.
일반 설명
1-Boc-piperazine is an N-Boc protected piperazine. Crosscoupling of 1-Boc-piperazine with aryl iodides using CuBr/1,1′-bi-2-naphthol (catalyst) and K3PO4 (base) has been reported. 1-Boc-piperazine undergoes Buchwald-Hartwig coupling reactions with aryl halides. 1-Boc-piperazine can be prepared in 80% yield via solvent-free N-Boc protection catalyzed by iodine.