5-(Hydroxymethyl)pyrrolidin-2-one

HCID 558359CAS 62400-75-3

基本情報

標準SMILES: O=C1CCC(CO)N1
InChIKey: HOBJEFOCIRXQKH-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: 5-(Hydroxymethyl)pyrrolidin-2-one
IUPAC: 5-(hydroxymethyl)pyrrolidin-2-one
英語名: 5-hydroxymethyl-pyrrolidine-2-one
分子式: C5H9NO2
分子量: 115.13

名称と別名

5-(hydroxymethyl)pyrrolidin-2-one62400-75-3DTXSID10339752RefChem:531311DTXCID50290833819-910-15-hydroxymethyl-pyrrolidine-2-one5-Hydroxymethylpyrrolidin-2-one5-(Hydroxymethyl)-2-pyrrolidinone2-Pyrrolidinone, 5-(hydroxymethyl)-MFCD066619315-hydroxymethyl-2-pyrrolidone

名称をさらに表示

pyroglutamolDL-Pyroglutaminol2-Pyrrolidinone,5-(hydroxyMethyl)-5-(HYDROXYMETHYL)PYRROLIDIN-2-ONE(WX640368)(5S)-5-(hydroxyMethyl)tetrahydro-1H-2-pyrrolone

Pyrrolid-2-one-5-methanolCS-W001608PB47496SY059670AB00988443-01(r)-(-)-5-hydroxymethyl-2-pyrrolidinone5-Hydroxymethyl-pyrrolidin-2-onepyroglutaminol

データベース識別子

CAS: 62400-75-3
PubChem CID: 558359
DTXSID: DTXSID10339752
EC Number: 819-910-1
Nikkaji: J1.428.142H

物性

構造計算による物性

XLogP: -1
極性表面積: 49.3 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: 1
重原子数: 8
形式電荷: 0
複雑度: 103

物理化学的性質

融点: 87 °C · 87 °C
沸点: 185 · 185-187 °C(Press: 4 Torr)
比重(密度): 1.153 · 1.153±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 14.35 · 14.35±0.10(Predicted)
InChI: InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)
InChIKey: HOBJEFOCIRXQKH-UHFFFAOYSA-N
SMILES: N1C(CO)CCC1=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): 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 3 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 (33.3%)

安全データ

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 H315

化学と産業

応用分野

使用5-(hydroxymethyl)-2-Pyrrolidinone is a building block and an analog of Pramanicin which induces apoptosis in human colon cancer cells. 5-(hydroxymethyl)-2-Pyrrolidinone is also available with specified stereochemistry (P997525, H948310).