3-エチル-4-メチル-3-ピロリン-2-オン
1,5-Dihydro-3-ethyl-4-methyl-2H-pyrrol-2-one
基本情報
- CAS
766-36-9- 標準SMILES
CCC1=C(C)CNC1=O- InChIKey
YCTNTSVMJWIYTQ-UHFFFAOYSA-N- 分子式
- C7H11NO
- 平均分子量
- 125.17 g/mol
- 単同位体質量
- 125.08406397
名称と識別子
- 優先名称
- 1,5-Dihydro-3-ethyl-4-methyl-2H-pyrrol-2-one
- IUPAC
- 4-ethyl-3-methyl-1,2-dihydropyrrol-5-one
- 現地名
- 3-エチル-4-メチル-3-ピロリン-2-オン
- 英語名
- 3-Ethyl-4-methyl-3-pyrrolin-2-one
- 分子式
- C7H11NO
- 分子量
- 125.17
名称と別名
1,5-DIHYDRO-3-ETHYL-4-METHYL-2H-PYRROL-2-ONEEC 616-364-43-ETHYL-1,5-DIHYDRO-4-METHYL-2H-PYRROL-2-ONERefChem:417226616-364-4766-36-93-Ethyl-4-methyl-3-pyrrolin-2-one3-Ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one3-Ethyl-4-methyl-3-pyrroline-2-one4-ethyl-3-methyl-1,2-dihydropyrrol-5-one2H-Pyrrol-2-one, 3-ethyl-1,5-dihydro-4-methyl-MFCD00173861
名称をさらに表示
3-エチル-4-メチル-3-ピロリン-2-オン3-エチル-4-メチル-3-ピロリン-2-オン, 98%3-ETHYL-4-METHYL-1,5-DIHYDRO-PYRROL-2-ONEin-2-one-4-methyL3-Ethyl-4-Methyl-2-Ox3-Ethyl-1,5-dihydro-4-methyl-23-ETHYL-4-METHYL-3-PYROLIN-2-ONE3-ETHYL-4-METHYL-2-OXO-3-PYROLINE
3-Ethyl-4-methyl-2-oxopyrrolineYCTNTSVMJWIYTQ-UHFFFAOYSA-3-ethyl-4-methylpyrroline-2-one3-ETHYL-4-METHYL-1,5-DIHYDRO-2H-PYRROL-2-ONE3-Pyrrolin-2-one, 3-ethyl-4-methyl-SY0326753-Ethyl-4-methyl-3-pyrrolin-2-one, 97%1,5-DIHYDRO-3-ETHYL-4-METHYL-2H-PYRROL-2-ONE;?EC 616-364-4
データベース識別子
- CAS
766-36-9- PubChem CID
- 854146
- DTXSID
DTXSID70357558- UNII
- CKB2C738CF
- EC Number
- 616-364-4
- Nikkaji
- J2.372.078G
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 29.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 170
物理化学的性質
- 融点
- 100 · 100-104 °C (lit.)
- 沸点
- 279 · 279.0±23.0 °C(Predicted)
- 比重(密度)
- 0.977 · 0.977±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- Chloroform (Slightly), Methanol (Slightly)
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 14.44 · 14.44±0.60(Predicted)
- 色
- White to Almost white
- 水溶解度
- 水にわずかに溶ける。
- InChI
- InChI=1S/C7H11NO/c1-3-6-5(2)4-8-7(6)9/h3-4H2,1-2H3,(H,8,9)
- InChIKey
- YCTNTSVMJWIYTQ-UHFFFAOYSA-N
- SMILES
- N1CC(C)=C(CC)C1=O
- CAS データベース
- 766 · 766-36-9(CAS DataBase Reference)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 7.7% (1 of 13) of reports.
Danger
H302 (61.5%): 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 13 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationREACH registered substance: 1,5-Dihydro-3-ethyl-4-methyl-2H-pyrrol-2-one (EC: 616-364-4)
Hazard Classes and CategoriesAcute Tox. 4 (61.5%)
安全データ
- wgk
- 3
- hs_code
- 29337900
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
用途有機合成原料。
使用3-Ethyl-4-methyl-3-pyrrolin-2-one is used as an intermediate for the manufacture of medicines. It is used for the preparation of Glimepiride (G410150), and its intermediates and as antidiabetic agents.
一般的な説明3-Ethyl-4-methyl-3-pyrrolin-2-one, a five-membered α,β-unsaturated lactam derivative, has various applications in medicinal chemistry. It can be synthesized by employing following as starting materials:allylamine, via palladium(II)-assisted cyclization4-methoxybenzylamine, via a ring-closing-metathesis strategy3-ethyl-1-(4-methoxybenzyl)-4-methyl-1,5-dihydro-2H-pyrrol-2- one
上流・下流製品情報
上流原料
下流製品
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