Spiro[1-azabicyclo[2.2.2]octane-3,5'-oxazolidin]-2'-one

HCID 9852730CAS 178419-45-9

基本情報

標準SMILES: O=C1NCC2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-UHFFFAOYSA-N
分子式: C9H14N2O2
平均分子量: 182.22 g/mol
単同位体質量: 182.10552769

名称と識別子

優先名称: Spiro[1-azabicyclo[2.2.2]octane-3,5'-oxazolidin]-2'-one
IUPAC: spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
英語名: Spiro[1-azabicyclo[2.2.2]octane-3,5-oxazolidin]-2-one (9CI)
分子式: C9H14N2O2
分子量: 182.22

名称と別名

178419-45-9Spiro[1-azabicyclo[2.2.2]octane-3,5'-oxazolidin]-2'-oneSpiro(1-azabicyclo(2.2.2)octane-3,5'-oxazolidin)-2'-oneRefChem:3808264-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-onespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-oneCHEMBL2939754-azaspiro[bicyclo[2.2.2]octane-2,5'-oxazolidin]-2'-oneSCHEMBL829499(-)-Spiro[1-azabicyclo[2.2.2]octane-3,5''-oxazolidin-2''-one]DTXSID004317744-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidin]-5'-one

名称をさらに表示

1’-Azaspiro[oxazolidine-5,3’-bicyclo[2.2.2]octan]-2-one

DHA41945Spiro[1-azabicyclo[2.2.2]octane-3,5-oxazolidin]-2-one (9CI)BDBM50093255MFCD21266569AKOS014925257EBC-182233SY163752EN300-189988

データベース識別子

CAS: 178419-45-9
PubChem CID: 9852730
DTXSID: DTXSID00431774
ChEMBL: CHEMBL293975
EC Number: 983-243-3
Nikkaji: J1.395.400C

物性

構造計算による物性

XLogP: 0.2
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 248

物理化学的性質

沸点: 411.7 · 411.7±34.0 °C(Predicted)
比重(密度): 1.3 · 1.30±0.1 g/cm3(Predicted)
酸解離定数(Pka): 12.41 · 12.41±0.20(Predicted)

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 (100%): 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)

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