tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate (HCID 5148195)

概要

N-BOC-3-Pyrroline is a pyrroline and a carboxylic acid.

名称と識別子

優先名称: tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate
IUPAC: tert-butyl 2,5-dihydropyrrole-1-carboxylate
現地名: N-(tert-ブトキシカルボニル)-3-ピロリン
英語名: N-Boc-pyrroline
分子式: C9H15NO2
分子量: 169.22

名称と別名

73286-70-1tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylateDTXSID60408785RefChem:892189DTXCID10359637615-949-1Tert-butyl 2,5-dihydropyrrole-1-carboxylateN-Boc-3-Pyrroline1-Boc-2,5-dihydro-1H-pyrroleN-Boc-2,5-dihydro-1H-pyrroleMFCD01863512N-Boc-2,5-dihydropyrrole

名称をさらに表示

N-(tert-ブトキシカルボニル)-3-ピロリンN-Boc-3-ピロリン2,5-ジヒドロピロール-1-カルボン酸TERT-ブチル2,5-ジヒドロ-1H-ピロール-1-カルボン酸TERT-ブチルN-BOC-2,5-ジヒドロ-1H-ピロールN-Boc-3-ピロリン, 97%VOSA-009N-BOC-PYRROLINEBoc-3-pyrrolineCompound Fr138701-Boc-3-pyrrolineN-Boc-pyrroline-2N-BOC-3-Pyrroline,96%

1H-PYRROLE-1-CARBOXYLIC ACID, 2,5-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER2,5-Dihydro-pyrrole-1-carboxylic acid tert-butyl ester1-t-butoxycarbonyl-3-pyrrolineCS-D0811N-(tert-Butoxycarbonyl)-3-pyrrolineF0001-18541,1-dimethylethyl 2,5-dihydro-1H-pyrrole-1-carboxylatetert-butyl 2H-pyrrole-1(5H)-carboxylate

データベース識別子

CAS: 73286-70-1
PubChem CID: 5148195
DTXSID: DTXSID60408785
ChEBI: CHEBI:194984
EC Number: 615-949-1
Nikkaji: J1.080.525B

物性

構造計算による物性

XLogP: 1.3
極性表面積: 29.5 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: 2
重原子数: 12
形式電荷: 0
複雑度: 195

物理化学的性質

融点: 40 to · 40.0 to 44.0 °C
沸点: 208 °C · 208 °C(lit.)
比重(密度): 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.458(lit.)
闪点: 178 °F · 178 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 低融点固体または液体
酸解離定数(Pka): -1.46 · -1.46±0.20(Predicted)
色: 白から黄色
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
InChIKey: YEBDZDMYLQHGGZ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC=CC1
CAS データベース: 73286 · 73286-70-1(CAS DataBase Reference)

化学的性質

化学的特性White to yellow low melting solid or liquid

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
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 · 2 件

使用Used in a synthesis of -aryl-GABA analogues by Heck arylation with arenediazonium salts, as well as synthesize aryl pyrrolizidines. N-Boc-pyrroline has also been utilized in the synthesis of various antibacterial compounds. It has also been used in the preparation of regioisomeric 3-hydroxyisoxazolinyl prolines which are medicinally active.

一般的な説明N-Boc-2,5-dihydro-1H-pyrrole, also known as tert-butyl 2,5-dihydro-1H-pyrrole-1-carboxylate, can be synthesized from N-boc-diallylamine.