Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1-Acetylpiperazine
1-(piperazin-1-yl)ethan-1-one · N-ACETYLPIPERAZINE · 1-AcetyL · AKOS BB-5737 · acetylpiperazine · N-aetylpiperazine · N-ACETY PIPERAZINE · 1-ACETYLPIPERAZINE
식별자 및 물리적 특성
| CAS No. | 13889-98-0 |
|---|---|
| 분자식 | C6H12N2O |
| 평균 분자량 | 128.17 g/mol |
| 단동위원소 질량 | 128.09496301 g/mol |
| SMILES | CC(=O)N1CCNCC1 |
| InChIKey | PKDPUENCROCRCH-UHFFFAOYSA-N |
| PubChem CID | 83795 |
| ChEMBL | CHEMBL2448844 |
| ChEBI | CHEBI:194598 |
| EC No. | 237-659-0 |
| DTXSID | DTXSID80160833 |
화학 및 물리적 성질
| XLogP | -0.9 |
|---|---|
| 극성 표면적 | 32.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 108 |
| Dissociation Constants | 7.9 |
| 녹는점 | 31-34 °C (lit.) |
| 끓는 점 | 127 °C |
| 밀도 | 1.0754 (rough estimate) |
| 굴절률 | 1.4880 (estimate) |
| 인화점 | >230 °F |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 용해도 | 메탄올: 가용성 1g/10mL, 투명, 무색 내지 희미한 녹황색 |
| pKa(산도 계수) | 8.50±0.10(Predicted) |
| 물리적 상태 | 녹은 후에 액체 |
| 색상 | 맑은 연한 노란색 |
| 용해도 | 물에 용해됨 210g/L(20°C). |
| BRN | 112220 |
| InChI | InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3 |
| InChIKey | PKDPUENCROCRCH-UHFFFAOYSA-N |
| SMILES | C(=O)(N1CCNCC1)C |
화학적 성질
clear light yellow liquid after melting
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (17.5%): 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 63 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (98.4%)STOT SE 3 (17.5%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 36/38-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| F 고인화성물질 | 3-10-34 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
1-Acetylpiperazine may be used in the synthesis of series of 7-alkoxyl substituted indolizinoquinoline-5,12-dione derivatives and 2-substituted-N-(naphth-1-ylmethyl)-pyrimidin-4-amines and 2-substituted-N-benzhydrylpyrimidin-4-amines.
일반 설명
Infrared and Raman spectra of 1-acetylpiperazine have been recorded in the region of 4000-40cm-1.