CAS 1121-83-1 2-Oxazolidinone, 5,5-dimethyl- (HCID 136892)

基本情報

CAS: 1121-83-1
標準SMILES: CC1(C)CNC(=O)O1
InChIKey: OGUQHFXVADNTBU-UHFFFAOYSA-N
分子式: C5H9NO2
平均分子量: 115.13 g/mol
単同位体質量: 115.06332853

名称と識別子

優先名称: 2-Oxazolidinone, 5,5-dimethyl-
IUPAC: 5,5-dimethyl-1,3-oxazolidin-2-one
英語名: 2-Oxazolidinone,5,5-dimethyl-
分子式: C5H9NO2
分子量: 115.13

名称と別名

1121-83-15,5-dimethyl-1,3-oxazolidin-2-one2-Oxazolidinone, 5,5-dimethyl-DTXSID50149918NSC 135311RefChem:264688DTXCID8072409820-951-2InChI=1/C5H9NO2/c1-5(2)3-6-4(7)8-5/h3H2,1-2H3,(H,6,75,5-dimethyloxazolidin-2-one2-Oxazolidinone,5,5-dimethyl-MFCD11502070

名称をさらに表示

5,5-dimethyl-oxazolidin-2-one5,5-DIMETHYL-2-OXAZOLIDINONENSC171275SCHEMBL519399SCHEMBL1935271SCHEMBL73078985,5-dimethyl-2-oxa-zolidinoneOGUQHFXVADNTBU-UHFFFAOYSA-N

データベース識別子

CAS: 1121-83-1
PubChem CID: 136892
DTXSID: DTXSID50149918
EC Number: 820-951-2
Nikkaji: J1.092.506A

物性

構造計算による物性

XLogP: 0.3
極性表面積: 38.3 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: 0
重原子数: 8
形式電荷: 0
複雑度: 120

物理化学的性質

融点: 79 · 79-82 °C
沸点: 272.2 · 272.2±7.0 °C(Predicted)
比重(密度): 1.039 · 1.039±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 12.86 · 12.86±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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, P305+P354+P338, P317, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用5,5-Dimethyl-2-oxazolidinone is used as a reactant in the synthetic preparation of 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine carboxamide compounds for the treatment of hepatitis B virus infection