1-(3,4-ジヒドロキシフェニル)-2-[(1-メチルエチル)アミノ]エタノン・塩酸塩

Isoproterenone hydrochloride

HCID 2830496

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16899-81-3
標準SMILES: CC(C)NCC(=O)c1ccc(O)c(O)c1.Cl
InChIKey: IUNGEEAXDFWWSQ-UHFFFAOYSA-N
分子式: C11H16ClNO3
平均分子量: 245.7 g/mol
単同位体質量: 245.0818711

名称と識別子

優先名称: Isoproterenone hydrochloride
IUPAC: 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride
現地名: 1-(3,4-ジヒドロキシフェニル)-2-[(1-メチルエチル)アミノ]エタノン・塩酸塩
英語名: 1-(3,4-dihydroxyphenyl)-2-[(1-methylethyl)amino] hydrochloride
分子式: C11H15NO3.ClH
分子量: 245.704

名称と別名

16899-81-31-(3,4-dihydroxyphenyl)-2-[(1-methylethyl)amino] hydrochlorideNSC-23623X4JS3SRV5YIsoproterenone hydrochlorideEthanone, 1-(3,4-dihydroxyphenyl)-2-[(1-methylethyl)amino]-, hydrochloride (1:1)ACETOPHENONE, 3',4'-DIHYDROXY-2-(ISOPROPYLAMINO)-, HYDROCHLORIDEETHANONE, 1-(3,4-DIHYDROXYPHENYL)-2-((1-METHYLETHYL)AMINO)-, HYDROCHLORIDE (1:1)1-(3,4-Dihydroxyphenyl)-2-((1-methylethyl)amino) hydrochlorideRefChem:2013121-(3,4-DIHYDROXYPHENYL)-2-[(1-METHYLETHYL)AMINO]ETHANONE HYDROCHLORIDE1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanone hydrochloride

名称をさらに表示

1-(3,4-ジヒドロキシフェニル)-2-[(1-メチルエチル)アミノ]エタノン・塩酸塩U 12844AIsoprenaline impurity ANorepinephrine Impurity 10Isoprenaline EP Impurity AIsoprenaline EP Impurity A HClIsoprenaline HCl EP Impurity AIsoprenaline HCl EP Impurity A HClIsoprenaline impurity 1 (hydrochloride)

MFCD000350761-(3,4-Dihydroxyphenyl)-2-[(1-methylethyl)amino]-ethanone HydrochlorideIsoprenaline Hydrochloride EP Impurity AMLS-0315678.0001Isoprenaline impurity A CRSorb3181604CHEMBL1736975SCHEMBL11290306

データベース識別子

CAS: 16899-81-3
PubChem CID: 2830496
DTXSID: DTXSID501367420
ChEMBL: CHEMBL1736975
UNII: X4JS3SRV5Y
EC Number: 240-943-7

物性

構造計算による物性

極性表面積: 69.6 Å²
水素結合供与体数: 4
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 16
形式電荷: 0
複雑度: 218

物理化学的性質

融点: 255 · 255-257℃
貯蔵温度: 2 · 2-8°C

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；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 CategoriesAcute Tox. 4 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用1-(3,4-Dihydroxyphenyl)-2-[(1-methylethyl)amino]-ethanone is an impurity of Isoprenaline (I874200, HCl salt) which is non-selective beta-adrenergic agonist. Isoprenaline is used in the treatment of bradycardia.

調製方法

製造方法Obtained by condensation of a-chloro-3,4- dihydroxy-acetophenone with isopropylamine in isopropanol at 65–70°. The amino ketone which separated was treated with concentrated hydrochloric acid (54%), (46%).