4-(イソプロピルアミノ)ブタノール

4-(Isopropylamino)butanol

HCID 12950986

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 42042-71-7
標準SMILES: CC(C)NCCCCO
InChIKey: IPLWOCGPIGUXOR-UHFFFAOYSA-N
分子式: C7H17NO
平均分子量: 131.22 g/mol
単同位体質量: 131.13101417

名称と識別子

優先名称: 4-(Isopropylamino)butanol
IUPAC: 4-(propan-2-ylamino)butan-1-ol
現地名: 4-(イソプロピルアミノ)ブタノール
英語名: 4-(Isopropylamino)butanol
分子式: C7H17NO
分子量: 131.22

名称と別名

4-(Isopropylamino)butanolRefChem:516223678-583-142042-71-74-(propan-2-ylamino)butan-1-olMFCD147081734-[(Propan-2-yl)amino]butan-1-ol4-(ISOPROPYLAMINO)BUTAN-1-OLSCHEMBL104210CS-M3069AKOS005302345DS-9159

名称をさらに表示

4-(イソプロピルアミノ)ブタノールSelexipag Impurity 124-(lsopropylamino)butanol4-(Isopropylamino)butanol>4-(isopropylamino)-1-Butanol4-Isopropylamino Butane-1-ol4- (lsopropylamino)butan-1-ol1-Butanol, 4-(isopropylamino)-

SY054140I0756F104704-(isopropylamino)-1-butanol4-(isopropyl amino)butan-1-ol4-hydroxy-NAMY10379BCP16963

データベース識別子

CAS: 42042-71-7
PubChem CID: 12950986
DTXSID: DTXSID70513753
UNII: SXN9KU5QB5
EC Number: 678-583-1
Nikkaji: J3.097.236H

物性

構造計算による物性

XLogP: 0.6
極性表面積: 32.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 5
重原子数: 9
形式電荷: 0
複雑度: 54

物理化学的性質

沸点: 85 °C/1mmHg · 85°C/1mmHg(lit.)
比重(密度): 0.889 g/cm3 · 0.889 g/cm3
屈折率: 1.448 · 1.4480-1.4520
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: clear liquid
酸解離定数(Pka): 15.13 · 15.13±0.10(Predicted)
色: Colorless to Almost colorless
InChI: InChI=1S/C7H17NO/c1-7(2)8-5-3-4-6-9/h7-9H,3-6H2,1-2H3
InChIKey: IPLWOCGPIGUXOR-UHFFFAOYSA-N
SMILES: C(O)CCCNC(C)C

化学的性質

化学的特性4-(Isopropylamino)butanol is a colorless liquid with an alkaline reaction. It reacts easily with acids and is soluble in water. The boiling point of this substance is 242°C. In the presence of ammonium chloride, the solution becomes acidic.

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

安全データ

ridadr: 1993
hs_code: 2922190090
消防法: 危-4-2-III
hazard_class: 3
packing_group: III

化学と産業

上流・下流製品情報

上流原料

アセトン 4-アミノ-1-ブタノールエタノール活性炭素パラジウム水素

下流製品

SELEXIPAG interMediate

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化合物ノート

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