4-(2-(Pyrrolidin-1-yl)ethoxy)aniline

HCID 6493749

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部分構造検索類似構造を探す

基本情報

CAS: 50609-01-3
標準SMILES: Nc1ccc(OCCN2CCCC2)cc1
InChIKey: OTYZNDKWNPQQJP-UHFFFAOYSA-N
分子式: C12H18N2O
平均分子量: 206.28 g/mol
単同位体質量: 206.1419132

名称と識別子

優先名称: 4-(2-(Pyrrolidin-1-yl)ethoxy)aniline
IUPAC: 4-(2-pyrrolidin-1-ylethoxy)aniline
英語名: 4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYLAMINE
分子式: C12H18N2O
分子量: 206.28

名称と別名

4-(2-(pyrrolidin-1-yl)ethoxy)aniline50609-01-34-[2-(pyrrolidin-1-yl)ethoxy]anilineQQ4SSP6EGTDTXSID50424631RefChem:1069786DTXCID803754654-(2-Pyrrolidin-1-yl-ethoxy)-phenylamine4-(2-pyrrolidin-1-ylethoxy)anilineMFCD077901984-(2-Pyrrolidinoethoxy)anilineBenzenamine, 4-[2-(1-pyrrolidinyl)ethoxy]-

名称をさらに表示

)ethoxy]aniL4-[2-(1-PyrroL4-(2-(Pyrrolidin-1-yl)

4-(2-(pyrrolidin-1-yl)ethoxy)benzenamine4-(2-pyrrolidinylethoxy)phenylamineFedratinib Impurity 1SCHEMBL56495SCHEMBL3578343OTYZNDKWNPQQJP-UHFFFAOYSA-N4-(2-pyrrolidinoethoxy)phenylamineSBB011155

データベース識別子

CAS: 50609-01-3
PubChem CID: 6493749
DTXSID: DTXSID50424631
UNII: QQ4SSP6EGT
EC Number: 690-003-9

物性

構造計算による物性

XLogP: 1.7
極性表面積: 38.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 172

物理化学的性質

沸点: 362.2 · 362.2±22.0 °C(Predicted)
比重(密度): 1.097 · 1.097±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 9.76 · 9.76±0.20(Predicted)
InChI: InChI=1S/C12H18N2O/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10,13H2
InChIKey: OTYZNDKWNPQQJP-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(OCCN2CCCC2)C=C1

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P391, 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.