1-(TERT-ブトキシカルボニル)-2-ピロリジノン

1-Pyrrolidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester

HCID 379000

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 85909-08-6
標準SMILES: CC(C)(C)OC(=O)N1CCCC1=O
InChIKey: GJJYYMXBCYYXPQ-UHFFFAOYSA-N
分子式: C9H15NO3
平均分子量: 185.22 g/mol
単同位体質量: 185.10519334

名称と識別子

優先名称: 1-Pyrrolidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester
IUPAC: tert-butyl 2-oxopyrrolidine-1-carboxylate
現地名: 1-(TERT-ブトキシカルボニル)-2-ピロリジノン
英語名: 1-(tert-Butoxycarbonyl)-2-pyrrolidinone
分子式: C9H15NO3
分子量: 185.22

名称と別名

tert-butyl 2-oxopyrrolidine-1-carboxylateN-Boc-2-pyrrolidinonetert-Butyl 2-oxo-1-pyrrolidinecarboxylate9GS4FVG7EW1,1-dimethylethyl 2-oxo-1-pyrrolidinecarboxylate1-pyrrolidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester1-(tert-Butoxycarbonyl)-2-oxopyrrolidineUNII-9GS4FVG7EWNSC 662770NSC-662770DTXSID60235235n-tert-butoxycarbonyl-2-oxopyrrolidine

名称をさらに表示

1-(TERT-ブトキシカルボニル)-2-ピロリジノン2-オキソピロリジン-1-カルボン酸TERT-ブチルＮ-Boc-2-ピロリジノンN-boc-2-pyrrolidone2-OXO-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERAIDS143102CAS_85909-08-61-Boc-2-pyrrolidinone1-BOC-Pyrrolidin-2-one1-BOC-2-OXOPYRROLIDINEN-Boc-2-oxopyrrolidine

2-OXOPYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERN-(TERT-BUTOXYCARBONYL)PYRROLIDIN-2-ONE1-(TERT-BUTOXYCARBONYL)PYRROLIDIN-2-ONEN-(TERT-BUTYLOXYCARBONYL)PYRROLIDIN-2-ONERefChem:77211DTXCID60157726InChI=1/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-6H2,1-3H85909-08-6

データベース識別子

CAS: 85909-08-6
PubChem CID: 379000
DTXSID: DTXSID60235235
ChEMBL: CHEMBL1996540
UNII: 9GS4FVG7EW
EC Number: 617-776-7
Nikkaji: J920.051G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 46.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 230

物理化学的性質

沸点: 100 · 100-105 °C/0.5 mmHg(lit.)
比重(密度): 1.086 g/mL · 1.086 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.466(lit.)
闪点: 113 °C · 113 °C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール
外見: 油
酸解離定数(Pka): -2.21 · -2.21±0.20(Predicted)
色: 無色透明～褐色
InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-6H2,1-3H3
InChIKey: GJJYYMXBCYYXPQ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 48 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 InformationStatus: Active Update: 05-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30601

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933790090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

一般的な説明The kinetics of gas-phase elimination of 1-(tert-butoxycarbonyl)-2-pyrrolidinone has been investigated in a static system. The observed rate coefficient has been reported to be log k1(s-1) = (11.54 ± 0.29) -(140.8 ± 2.8)-kJmol-1 (2.303RT)-1.