2-メトキシピロリン

2-Methoxy-1-Pyrroline

HCID 353443CAS 5264-35-7

部分構造検索類似構造を探す

基本情報

標準SMILES: COC1=NCCC1
InChIKey: QYGNDKJRRNVSEC-UHFFFAOYSA-N
分子式: C5H9NO
平均分子量: 99.13 g/mol
単同位体質量: 99.06841391

名称と識別子

優先名称: 2-Methoxy-1-Pyrroline
IUPAC: 5-methoxy-3,4-dihydro-2H-pyrrole
現地名: 2-メトキシピロリン
英語名: 5-Methoxy-3,4-dihydro-2H-pyrrole
分子式: C5H9NO
分子量: 99.13

名称と別名

2-Methoxy-1-pyrrolineRefChem:474151671-815-25-methoxy-3,4-dihydro-2H-pyrrole5264-35-72H-Pyrrole, 3,4-dihydro-5-methoxy-MFCD01821272O-methylbutyrolactimNSC601819DTXSID90326564AKOS000269287NSC-601819

名称をさらに表示

2-メトキシピロリン5-メトキシ-3,4-ジヒドロ-2H-ピロール3,4-dihydro-5-methoxy-2H-Pyrrolec-C4H6N(2-OCH3)2-methoxypyrroleAKOS BBS-00007016Tipiracil Impurity 16Piracetam EP Impurity 54,5-Dihydro-2-methoxy-3H-pyrrole

O11464F1905-7237Z1476417342-Methoxy-1-pyrroline stabilized with Potassium hydroxide2-methoxy-4,5-dihydro-3H-pyrrole2-Methoxy-1-pyrrolidineFT-0645438FT-0747173

データベース識別子

CAS: 5264-35-7
PubChem CID: 353443
DTXSID: DTXSID90326564
EC Number: 671-815-2
Nikkaji: J877.149I

物性

構造計算による物性

XLogP: 0.1
極性表面積: 21.6 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 7
形式電荷: 0
複雑度: 88.1

物理化学的性質

沸点: 118 · 118-121 °C
比重(密度): 1.05 · 1.05±0.1 g/cm3(Predicted)
屈折率: 1.4375 · 1.4375
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 6.29 · 6.29±0.20(Predicted)
InChI: InChI=1S/C5H9NO/c1-7-5-3-2-4-6-5/h2-4H2,1H3
InChIKey: QYGNDKJRRNVSEC-UHFFFAOYSA-N
SMILES: N1=C(OC)CCC1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (33.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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 CategoriesFlam. Liq. 3 (33.3%)

安全データ

hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用2-Methoxy-1-pyrroline acts as a reagent in the design and preparation of dihydroindolones and dihydroindolizinones as orally available MEK inhibitors with potent in vivo antitumor efficacy. Synthesis and anti-HSV activity of methylenedioxy mappicine ketone analogs against herpes viruses.