1-(2-フェニルエチル)-4-ピペリドン

N-Phenethyl-4-piperidinone

HCID 96437CAS 39742-60-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CCN(CCc2ccccc2)CC1
InChIKey: YDJXNYNKKXZBMP-UHFFFAOYSA-N
分子式: C13H17NO
平均分子量: 203.28 g/mol
単同位体質量: 203.13101416

名称と識別子

優先名称: N-Phenethyl-4-piperidinone
IUPAC: 1-(2-phenylethyl)piperidin-4-one
現地名: 1-(2-フェニルエチル)-4-ピペリドン
英語名: 1-Phenethyl-4-piperidone
分子式: C13H17NO
分子量: 203.28

名称と別名

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

名称をさらに表示

1-(2-フェニルエチル)-4-ピペリドン1-フェネチルピペリジン-4-オン1-(2-フェニルエチル)ピペリジン-4-オン1フェネチル4ピペリドン1-(Β-フェネチル)-4-ピペリドン1-フェネチル-4-ピペリドンNPP1-(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)

データベース識別子

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

物性

構造計算による物性

XLogP: 1.7
極性表面積: 20.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 199

物理化学的性質

融点: 57 · 57-60 °C(lit.)
沸点: 341.6 °C · 341.6°C (rough estimate)
比重(密度): 1.0156 · 1.0156 (rough estimate)
屈折率: 1.54 · 1.5400 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: エタノール: 可溶性、透明からかすんだ、淡黄色から黄色 (50 mg/mL)
酸解離定数(Pka): 8.02 · 8.02±0.20(Predicted)
外見: A crystalline solid
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
CAS データベース: 39742 · 39742-60-4(CAS DataBase Reference)

化学的性質

化学的特性YELLOW-BROWN CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

F: 10
wgk: 3
rtecs: TN8990300
ridadr: 2811
hs_code: 29333999
risk_code: 22-34-11
hazard_code: Xn,C,F
safety_code: 22-24/25-45-26-36/37/39-16
hazard_class: 6.1(b)
packing_group: III
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

DEA Listed Chemicals · 2 件

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)

応用分野 · 2 件

説明1-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.

使用1-Phenethyl-4-piperidone was used in the preparation of phenethyl derivative of the propanamide. It was also used to synthesize l-Phenethylazacycloheptan-4-one.