2-Methylene-3-quinuclidone

HCID 322973CAS 5291-26-9

部分構造検索類似構造を探す

基本情報

標準SMILES: C=C1C(=O)C2CCN1CC2
InChIKey: NHPWIWAGVOXDPU-UHFFFAOYSA-N
分子式: C8H11NO
平均分子量: 137.18 g/mol

概要

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名称と識別子

優先名称: 2-Methylene-3-quinuclidone
IUPAC: 2-methylidene-1-azabicyclo[2.2.2]octan-3-one
英語名: 2-methylidene-1-azabicyclo[2.2.2]octan-3-one
分子式: C8H11NO
分子量: 137.18

名称と別名

5291-26-92-methylidene-1-azabicyclo[2.2.2]octan-3-oneYBL6TAE47S2-Methylene-3-quinuclidoneMethylene quinuclidinone (mq)1-Azabicyclo(2.2.2)octan-3-one, 2-methylene-1-Azabicyclo[2.2.2]octan-3-one, 2-methylene-2-methylidene-1-azabicyclo(2.2.2)octan-3-oneRefChem:476044820-106-82-methylenequinuclidin-3-onemethylene quinuclidinone

名称をさらに表示

MFCD002040982-Methylenequinuclidin-3-one hydrochloride2-methylene-1-aza-bicyclo[2.2.2]octan-3-one2-Methylene-3-quinuclidinone2-methylene-1-Azabicyclo[2.2.2]octan-3-one2-Methylenequinuclidin-3-one HClEINECS 227-413-0UNII-YBL6TAE47S

データベース識別子

CAS: 5291-26-9、5832-54-2
PubChem CID: 322973
ChEMBL: CHEMBL4802231
UNII: YBL6TAE47S
EC Number: 820-106-8
Nikkaji: J215.733K

物性

構造計算による物性

XLogP: 1.2
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: 0
重原子数: 10
形式電荷: 0
複雑度: 189

物理化学的性質

沸点: 91 · 91-92 °C(Press: 7 Torr)
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C, · -20°C, stored under nitrogen
酸解離定数(Pka): 4.15 · 4.15±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.