ブチリルコリンヨージド

Butyrylcholine iodide

HCID 17232CAS 2494-56-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCC(=O)OCC[N+](C)(C)C.[I-]
InChIKey: GALNBQVDMJRFGJ-UHFFFAOYSA-M
分子式: C9H20INO2
平均分子量: 301.17 g/mol
単同位体質量: 301.05387688

名称と識別子

優先名称: Butyrylcholine iodide
IUPAC: 2-butanoyloxyethyl(trimethyl)azanium iodide
現地名: ブチリルコリンヨージド
英語名: BUTYRYLCHOLINE IODIDE
分子式: C9H20INO2
分子量: 301.17

名称と別名

Butyrylcholine iodide2494-56-6Butyrocholine iodide2-Butyryloxyethyltrimethylammonium iodideEthanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide (1:1)Ethanaminium, n,n,n-trimethyl-2-(1-oxobutoxy)-, iodideKX2MFG93T5AMMONIUM, (2-BUTYRYLOXYETHYL)TRIMETHYL-, IODIDENSC-97539DTXSID60883856RefChem:571897DTXCID801023340

名称をさらに表示

ブチリルコリンヨージド2-ブチリルオキシ-N,N,N-トリメチルエタンアミニウム·ヨージドN,N,N-トリメチル-2-(1-オキソブトキシ)エタンアミニウム·ヨージドよう化ブチリルコリン.Butyrylcholine iodineButyrylcholine Iodide >Butyrylcholine Iodide, ≥ 99.0%(2-butyryloxyethyl)trimethyl-ammoniuiodide2-butanoyloxyethyl(trimethyl)azanium,iodide(2-hydroxyethyl)trimethylammonium iodide butyrate

219-666-0n-butyrylcholine iodideCholine, iodide, butyrate2-butanoyloxyethyl(trimethyl)azanium;iodideCholine, butyrateMFCD00038730CHEMBL147380Butyrylcholineiodide

データベース識別子

CAS: 2494-56-6
PubChem CID: 17232
DTXSID: DTXSID60883856
ChEMBL: CHEMBL147380
UNII: KX2MFG93T5
EC Number: 219-666-0

物性

構造計算による物性

極性表面積: 26.3 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: 6
重原子数: 13
形式電荷: 0
複雑度: 138

物理化学的性質

融点: 85 · 85-89 °C
貯蔵温度: 2 · 2-8°C
溶解性: 1 g/10 · methanol: 1g/10 mL, clear, colorless
外見: powder to crystal
色: White to Orange to Green
水溶解度: ほとんど透明
BRN: 3917649 · 3917649
InChI: 1S/C9H20NO2.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKey: GALNBQVDMJRFGJ-UHFFFAOYSA-M
SMILES: [I-].CCCC(=O)OCC[N+](C)(C)C
CAS データベース: 2494 · 2494-56-6(CAS DataBase Reference)
EPAの化学物質情報: -2 · Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide (2494-56-6)

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 40 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 CategoriesSkin Irrit. 2 (100%)

安全データ

F: 3-8-10-23
wgk: 3
tsca: TSCA listed
rtecs: BP0475000
hs_code: 2923.90.0100
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: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationEthanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide (1:1): ACTIVE

応用分野

使用Butyrylcholine Iodide is used in preparation of PEDOT:PSS materials for quantum dot light-emitting diodes.

調製方法

純化方法Recrystallise the iodide from isoPrOH or Et2O. [Tammelin Acta Chem Scand 10 145 1956.] The perchlorate has m 72o (from isoPrOH). [Aldridge Biochem J 53 62 1953, Beilstein 4 IV 1448.]

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