3,3-ジメチルピペラジン-2-オン

2-Piperazinone, 3,3-dimethyl-

HCID 211157CAS 22476-74-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)NCCNC1=O
InChIKey: ZBFIRYWCOIYJDA-UHFFFAOYSA-N
分子式: C6H12N2O
平均分子量: 128.17 g/mol
単同位体質量: 128.09496301

名称と識別子

優先名称: 2-Piperazinone, 3,3-dimethyl-
IUPAC: 3,3-dimethylpiperazin-2-one
現地名: 3,3-ジメチルピペラジン-2-オン
英語名: 3,3-DIMETHYLPIPERAZIN-2-ONE
分子式: C6H12N2O
分子量: 128.17

名称と別名

3,3-dimethylpiperazin-2-one22476-74-03,3-Dimethyl-2-piperazinone2-Piperazinone, 3,3-dimethyl-BRN 0112353Dimethyl-3,3 oxo-2 piperazineDimethyl-3,3 oxo-2 piperazine [French]DTXSID80177002RefChem:478272DTXCID0099493807-425-83,3-Dimethyl-piperazin-2-one

名称をさらに表示

3,3-ジメチルピペラジン-2-オン3,3-dimethyl-2-azineone3,3-Dimethylpiperazin-2-on3,3-dimethylpiperazin-2-one(SALTDATA: FREE)

MFCD01701783F2182-0029Piperazinone, 3,3-dimethyl-3,3-dimethylpiperazine-2-one33-Dimethylpiperazin-2-oneSCHEMBL17727SCHEMBL1161491SCHEMBL2543453

データベース識別子

CAS: 22476-74-0
PubChem CID: 211157
DTXSID: DTXSID80177002
EC Number: 807-425-8

物性

構造計算による物性

XLogP: -0.5
極性表面積: 41.1 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 131

物理化学的性質

融点: 134 °C · 134 °C
沸点: 275 · 275.0±33.0 °C(Predicted)
比重(密度): 0.96 · 0.960±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 15.55 · 15.55±0.40(Predicted)
InChI: InChI=1S/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9)
InChIKey: ZBFIRYWCOIYJDA-UHFFFAOYSA-N
SMILES: N1CCNC(C)(C)C1=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 (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.