2-Piperidone

HCID 12665CAS 27154-43-4

기본 정보

표준 SMILES: O=C1CCCCN1
InChIKey: XUWHAWMETYGRKB-UHFFFAOYSA-N
분자식: C5H9NO
평균 분자량: 99.13 g/mol
단동위원소 질량: 99.06841391

개요

Piperidin-2-one is a delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has a role as an EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor. It is a member of piperidones and a delta-lactam.

이름 및 식별자

우선 이름: 2-Piperidone
IUPAC: piperidin-2-one
영어명: 2-Piperidone
분자식: C5H9NO
분자량: 99.13

이름 및 동의어

2-Piperidonepiperidin-2-one675-20-7DELTA-VALEROLACTAM2-Piperidinone5-PentanolactamValerolactimPiperidonalpha-PiperidonePiperidone-22-oxopiperidineWLN0GQQ6EK

이름 더 보기

VALEROLACTAM5-Aminovaleric acid lactamD-VALEROLACTAM6-VALEROLACTAM

NSC-2305DTXSID1060976NSC-18894CHEBI:77761RefChem:910229DTXCID7044897211-622-9Piperidinone

데이터베이스 식별자

CAS: 27154-43-4、675-20-7
PubChem CID: 12665
DTXSID: DTXSID1060976
ChEMBL: CHEMBL12193
ChEBI: CHEBI:77761
UNII: WLN0GQQ6EK
EC Number: 211-622-9
Nikkaji: J7.090D

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 29.1 Å²
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

실험 및 물리화학적 성질

PolymersPlastics & Rubber -> Other Monomers

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP-0.46

Solubility291 mg/mL at 25 °C

Melting Point39.5 °C

Physical Description · 2건

White or off-white crystalline solid; [Alfa Aesar MSDS]

Solid

물리화학적 성질

녹는점: 38 · 38-40 °C (lit.)
끓는 점: 256 °C · 256 °C (lit.) 81-82 °C/0.1 mmHg (lit.)
밀도: 1.073 · 1.073
굴절률: 1.4431 · 1.4431 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 저융점 결정질 덩어리
색상: 흰색에서 노란색, 갈색으로
수소이온지수(pH): 4.8 · 4.8 (200g/l, H2O, 20℃)
폭발한계: 1.5 · 1.5-8.7%(V)
수용성: 291 g/L · 291g/L(25℃)
BRN: 106434 · 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 · 2-Piperidinone(675-20-7)
EPA: 2 · 2-Piperidone (675-20-7)

화학적 성질

white to yellowish low melting crystalline mass

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 20% (2 of 10) of reports.

Warning

H315 (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.

유해성 정보

Regulatory Information · 2건

Chemical: 2-Piperidinone

2-Piperidinone: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummaryCauses 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 CategoriesSkin Irrit. 2 (50%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: TO0110000
HS 번호: 29337900
risk_code: 36/37-36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26-36
F 고인화성물질: 3-10
Hazard Classifications: Eye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information2-Piperidinone: ACTIVE

응용 분야 · 1건

용도δ-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 방법

2-Piperidone can be obtained from cyclopentanone as raw material by a two-step reaction.

상·하류 제품 정보

상류 원료

1-Cbz-4-피페리돈 벤질 클로로탄소산 4-옥소피페리디늄클로라이드

하류 제품

3-Morpholino-1-(4-(2-oxopiperidin-1-yl)phenyl)-5,6-dihydropyridin-2(1H)-one 1-(2-아미노에틸)피페리딘-2-온 N-Boc-3,4-dihydro-2H-pyridine 3-Chloropyridin-2-ol 1-(트리메틸실릴)피페리딘-2-온 6-에톡시-2,3,4,5-테트라히드로피리딘 에틸2-(2-옥소피페리딘-1-일)아세테이트 3-Isoquinolinecarboxamide, 2-[2-(4-chlorophenyl)acetyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-N-methyl-N-[4-(2-oxo-1-piperidinyl)phenyl]-, (3S)-

공급사1 곳

Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]

추가 설명 · 1건

정의ChEBI: 2-Piperidone is a delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has a role as an EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor. It is a member of piperidones and a delta-lactam.