4-フェニル-2-ピロリジノン

4-Phenyl-2-pyrrolidinone

HCID 121397CAS 1198-97-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CC(c2ccccc2)CN1
InChIKey: HOJZEMQCQRPLQQ-UHFFFAOYSA-N
分子式: C10H11NO
平均分子量: 161.2 g/mol
単同位体質量: 161.08406397

名称と識別子

優先名称: 4-Phenyl-2-pyrrolidinone
IUPAC: 4-phenylpyrrolidin-2-one
現地名: 4-フェニル-2-ピロリジノン
英語名: 4-Phenyl-2-pyrrolidinone
分子式: C10H11NO
分子量: 161.2

名称と別名

1198-97-64-Phenyl-2-pyrrolidinone4-Phenylpyrrolidone-2RefChem:1003794-Phenyl-2-pyrrolidone4-phenylpyrrolidin-2-one2-Pyrrolidinone, 4-phenyl-Phenylpyrrolidone4-Phenyl-pyrrolidin-2-oneMFCD016872263-phenyl-3,4-dihydro-2H-pyrrol-5-olCHEMBL286419

名称をさらに表示

4-フェニル-2-ピロリジノン4‐フェニル‐2‐ピロリジノン4-フェニル-2-ピロリドン4-フェニルピロリジン-2-オン4-PHENYL-2-PYRIOLIDONE4-phenyl-2-pyrrolidinon2-Pyrrolidinone,4-phenyl-4-Phenylpyrrolidin-2-one 95%4-Phenyl-2-pyrrolidinone, 97%minrac-4-Phenyl-pyrrolidin-2-one, 98%

4-Phenyl-2-pyrrolidinone; 4-Phenyl-2-pyrrolidone; ss-Phenyl-?-aminobutyric Acid LactamChemDiv2_001857MLS000762405SCHEMBL531338F2147-0209orb3029571SCHEMBL3947051SCHEMBL8347265

データベース識別子

CAS: 1198-97-6
PubChem CID: 121397
ChEMBL: CHEMBL286419
EC Number: 842-165-9
Nikkaji: J1.392.903C

物性

構造計算による物性

XLogP: 1
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 173

実験および物理化学的性質

Solubility>24.2 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 72 · 72.0~78.0℃
沸点: 287.51 °C · 287.51°C (rough estimate)
比重(密度): 1.084 · 1.0840 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 16.13 · 16.13±0.40(Predicted)
色: オフホワイトからペールイエロー
InChI: InChI=1S/C10H11NO/c12-10-6-9(7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
InChIKey: HOJZEMQCQRPLQQ-UHFFFAOYSA-N
SMILES: N1CC(C2=CC=CC=C2)CC1=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory 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 2 reports by companies from 2 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

安全データ

hs_code: 2933998090

化学と産業

応用分野

用途有機合成原料。

使用is used in the preparation of oxotremorine analogs as muscarinic antagonists. Also used in the synthesis of purrolidinylidemeureas as agents that act on the CNS.