1-페네틸-4-피페리돈

N-Phenethyl-4-piperidinone

HCID 96437CAS 39742-60-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CCN(CCc2ccccc2)CC1
InChIKey: YDJXNYNKKXZBMP-UHFFFAOYSA-N
분자식: C13H17NO
평균 분자량: 203.28 g/mol
단동위원소 질량: 203.13101416

이름 및 식별자

우선 이름: N-Phenethyl-4-piperidinone
IUPAC: 1-(2-phenylethyl)piperidin-4-one
현지명: 1-페네틸-4-피페리돈
영어명: 1-Phenethyl-4-piperidone
분자식: C13H17NO
분자량: 203.28

이름 및 동의어

1-Phenethyl-4-piperidone39742-60-41-(2-phenylethyl)piperidin-4-oneN-phenethyl-4-piperidinone4-Piperidinone, 1-(2-phenylethyl)-n-phenethyl-4-piperidone4-Piperidone, 1-phenethyl-1-(2-Phenylethyl)-4-Piperidinone1-(beta-Phenethyl)piperidoneNSC 74494EINECS 254-613-5CIS0S4O95K

이름 더 보기

1-페네틸-4-피페리돈NPP1-(BETA-PHENETHYL)-4-PIPERIDONE1-(2-PHENETHYL)-4-PIPERIDONEnandrolone propanoateLABOTEST-BB LT001599811-phenethyl-4-piperidonN-Phenylethyl-4-piperidone

BRN 0130302NSC-74494J83.625GDTXSID301928265-21-06-00425 (Beilstein Handbook Reference)RefChem:830911DTXCID70115317N-phenethyl-4-piperidone (NPP)

데이터베이스 식별자

CAS: 39742-60-4
PubChem CID: 96437
DTXSID: DTXSID30192826
UNII: CIS0S4O95K
EC Number: 254-613-5
Nikkaji: J83.625G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 20.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 199

물리화학적 성질

녹는점: 57 · 57-60 °C(lit.)
끓는 점: 341.6 °C · 341.6°C (rough estimate)
밀도: 1.0156 · 1.0156 (rough estimate)
굴절률: 1.54 · 1.5400 (estimate)
저장 조건: 30 °C · Store below +30°C.
용해도: 에탄올: 용해성, 투명하거나 흐릿함, 연한 노란색에서 노란색(50mg/mL)
산도 계수 (pKa): 8.02 · 8.02±0.20(Predicted)
물리적 상태: 결정성 고체
BRN: 130302 · 130302
InChI: 1S/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKey: YDJXNYNKKXZBMP-UHFFFAOYSA-N
SMILES: O=C1CCN(CC1)CCc2ccccc2

화학적 성질

YELLOW-BROWN CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Warning

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Status: Active Update: 20-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20093

Other Safety InformationIMAP assessments - 4-Piperidinone, 1-(2-phenylethyl)-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (98%)

안전 데이터

wgk: 3
rtecs: TN8990300
ridadr: 2811
HS 번호: 29333999
risk_code: 22-34-11
hazard_code: Xn,C,F
safety_code: 22-24/25-45-26-36/37/39-16
포장분류: III
위험 등급: 6.1(b)
F 고인화성물질: 10
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

DEA Listed Chemicals · 2건

N-phenethyl-4-piperidone (NPP)

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

응용 분야 · 2건

개요1-phenethyl-4-piperidone is a derivative of 4-piperidinone, being used as an intermediate during the manufacture of chemicals. It is applied for the manufacturing of phenethyl derivative of the propanamide as well as the synthesis of l-Phenethylazacycloheptan-4 -one. It is also used in drugs such as illicitly manufactured nonpharmaceutical fentanyl (NPF) (a potent agonist of opioidreceptors used for anaesthesia and analgesia.

용도1-Phenethyl-4-piperidone was used in the preparation of phenethyl derivative of the propanamide. It was also used to synthesize l-Phenethylazacycloheptan-4-one.