1-Azabicyclo(2.2.2)octane-4-methanol

HCID 141311

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 26608-58-2
標準SMILES: OCC12CCN(CC1)CC2
InChIKey: PGGCTNQYCZTVNL-UHFFFAOYSA-N
分子式: C8H15NO
平均分子量: 141.21 g/mol
単同位体質量: 141.1153641

名称と識別子

優先名称: 1-Azabicyclo(2.2.2)octane-4-methanol
IUPAC: 1-azabicyclo[2.2.2]octan-4-ylmethanol
英語名: 4-(Hydroxymethyl)-1-azabicyclo[2.2.2]octane
分子式: C8H15NO
分子量: 141.21

名称と別名

26608-58-21-Azabicyclo[2.2.2]octane-4-methanol1-Azabicyclo(2.2.2)octane-4-methanol4-(Hydroxymethyl)-1-azabicyclo[2.2.2]octaneDTXSID201811634-(Hydroxymethyl)-1-azabicyclo(2.2.2)octaneRefChem:74923DTXCID30103654PGGCTNQYCZTVNL-UHFFFAOYSA-NQuinuclidin-4-ylmethanol1-azabicyclo[2.2.2]octan-4-ylmethanolQuinuclidine-4-methanol

名称をさらに表示

{1-azabicyclo[2.2.2]octan-4-yl}methanol - [A86060]

{1-azabicyclo[2.2.2]octan-4-yl}methanolMFCD19686935{1-AZABICYCLO[2.2.2]OCTAN-4-YLMETHANOL(1-Azabicyclo[2.2.2]octan-4-yl)methanol4-quinuclidylcarbinol4-Hydroxymethylchinuclidin(quinuclidin-4-yl)methanol4-hydroxy methylquinuclidine

データベース識別子

CAS: 26608-58-2
PubChem CID: 141311
DTXSID: DTXSID20181163
ChEMBL: CHEMBL4519854
EC Number: 843-216-8

物性

構造計算による物性

XLogP: 0.3
極性表面積: 23.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 113

物理化学的性質

融点: 138 °C · 138 °C (sublm)(Solv: chloroform (67-66-3); pentane (109-66-0))
沸点: 215.3 · 215.3±13.0 °C(Predicted)
比重(密度): 1.1 · 1.10±0.1 g/cm3(Predicted)
貯蔵温度: 0 · Store at 0-8 °C
酸解離定数(Pka): 14.97 · 14.97±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.