Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Piperidone
piperidin-2-one · 2-PIPERIDINONE · VALEROLACTAM · DELTA-VALEROLACTAM · Piperidon · 5-Aminovaleric acid lactam · valerolactim · D-VALEROLACTAM
식별자 및 물리적 특성
| CAS No. | 27154-43-4 |
|---|---|
| 분자식 | C5H9NO |
| 평균 분자량 | 99.13 g/mol |
| 단동위원소 질량 | 99.06841391 g/mol |
| SMILES | O=C1CCCCN1 |
| InChIKey | XUWHAWMETYGRKB-UHFFFAOYSA-N |
| PubChem CID | 12665 |
| ChEMBL | CHEMBL12193 |
| ChEBI | CHEBI:77761 |
| EC No. | 211-622-9 |
| DTXSID | DTXSID1060976 |
화학 및 물리적 성질
| XLogP | -0.5 |
|---|---|
| 극성 표면적 | 29.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 80.1 |
| Polymers | Plastics & Rubber -> Other Monomers |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP(분배 계수) | -0.46 |
| 용해도 | 291 mg/mL at 25 °C클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 녹는점 | 39.5 °C38-40 °C (lit.) |
| Physical Description | White or off-white crystalline solid[Alfa Aesar MSDS] |
| 끓는 점 | 256 °C (lit.) 81-82 °C/0.1 mmHg (lit.) |
| 밀도 | 1.073 |
| 굴절률 | 1.4431 (estimate) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 저융점 결정질 덩어리 |
| 색상 | 흰색에서 노란색, 갈색으로 |
| pH | 4.8 (200g/l, H2O, 20℃) |
| 폭발한계 | 1.5-8.7%(V) |
| 용해도 | 291g/L(25℃) |
| BRN | 106434 |
| 안정성 | Stable under recommended storage conditions., Stable Under Recommended Storage C |
| InChI | 1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) |
| InChIKey | XUWHAWMETYGRKB-UHFFFAOYSA-N |
| SMILES | O=C1CCCCN1 |
| NIST | 2-Piperidinone(675-20-7) |
| EPA | 2-Piperidone (675-20-7) |
화학적 성질
white to yellowish low melting crystalline mass
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 20% (2 of 10) of reports.WarningH315 (50%): 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 10 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 2-Piperidinone2-Piperidinone: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 유해성 요약 | Causes convulsions and cyanosis in acute oral studies of rats[RTECS] May cause irritation[Alfa Aesar MSDS] See Caprolactam, 2-Pyrrolidone, and Cyclododecalactam. |
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | TO0110000 |
| 관세 코드 | 29337900 |
| 위험 문구(R) | 36/37-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 22-24/25-37/39-26-36 |
| F 고인화성물질 | 3-10 |
| 위험 등급 | Eye Irrit. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
δ-Valerolactam is a useful synthetic intermediate. It is an intermediate used to synthesize Cenicriviroc (C256550), an experimental drug candidate for the treatment of HIV infection. It is also a starting material for a new route to hexahydrojulolidines, using intramolecular 1,4-cycloaddition.
제조 및 합성 방법
제조 방법
2-Piperidone can be obtained from cyclopentanone as raw material by a two-step reaction.