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29122-68-7 分子结构
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2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide

ChemBase编号:219
分子式:C14H22N2O3
平均质量:266.33608
单一同位素质量:266.16304257
SMILES和InChIs

SMILES:
O(CC(O)CNC(C)C)c1ccc(cc1)CC(=O)N
Canonical SMILES:
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C
InChI:
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
InChIKey:
METKIMKYRPQLGS-UHFFFAOYSA-N

引用这个纪录

CBID:219 http://www.chembase.cn/molecule-219.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide
IUPAC传统名
atenolol
商标名
Aircrit
Alinor
Altol
Anselol
Antipressan
Apo-Atenolol
Atcardil
Atecard
Atehexal
Atenblock
Atendol
Atenet
Ateni
Atenil
Atenol
Atenol 1A Pharma
Atenol Acis
Atenol AL
Atenol Atid
Atenol Cophar
Atenol CT
Atenol Fecofar
Atenol Gador
Atenol Genericon
Atenol GNR
Atenol Heumann
Atenol MSD
Atenol NM Pharma
Atenol Nordic
Atenol PB
Atenol Quesada
Atenol Stada
Atenol Tika
Atenol Trom
Atenol Von CT
Atenol-Mepha
Atenol-Ratiopharm
Atenol-Wolff
Atenolin
Atenomel
Atereal
Aterol
Betablok
Betacard
Betasyn
Betatop GE
Blocotenol
Blokium
Cardaxen
Cardiopress
Corotenol
Cuxanorm
Duraatenolol
Duratenol
Evitocor
Farnormin
Felo-Bits
Hipres
Hypoten
Ibinolo
Internolol
Jenatenol
Juvental
Lo-Ten
Loten
Lotenal
Myocord
Normalol
Normiten
Noten
Oraday
Ormidol
Panapres
Plenacor
Premorine
Prenolol
Prenormine
Prinorm
Scheinpharm Atenol
Seles Beta
Selobloc
Serten
Servitenol
Stermin
Tenidon
Teno-Basan
Tenobloc
Tenoblock
Tenolol
Tenoprin
Tenormin
Tenormine
Tensimin
Tredol
Unibloc
Uniloc
Vascoten
Vericordin
Wesipin
Xaten
别名
2-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-phenyl}acetamide
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxyl]benzeneacetamide
2-[p-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide
(RS)-Atenolol
(+/-)-Atenolol
ICI-66082
Atehexal
Atenol
Cuxanorm
Myocord
Normalol
Normiten
Uniloc
Vericordin
Wesipin
Xaten
dl-Atenolol
Atenolol
(±)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide
4-[2′-Hydroxy-3′-(isopropylamino)propoxy]phenylacetamide
Atenolol
2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide
CAS号
29122-68-7
EC号
249-451-7
MDL号
MFCD00057645
PubChem SID
24277748
46506915
160963682
PubChem CID
2249

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 14.078504  质子受体
质子供体 LogD (pH = 5.5) -2.7682068 
LogD (pH = 7.4) -1.8002133  Log P 0.42502484 
摩尔折射率 73.5053 cm3 极化性 29.0903 Å3
极化表面积 84.58 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 0.57  LOG S -2.79 
溶解度 4.29e-01 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
13.5 mg/mL expand 查看数据来源
Acetic Acid expand 查看数据来源
Dimethyl Sulfoxide expand 查看数据来源
DMSO: soluble18 mg/mL expand 查看数据来源
ethanol: soluble3.4 mg/mL expand 查看数据来源
H2O: soluble0.3 mg/mL expand 查看数据来源
Methanol expand 查看数据来源
外观
Crystalline Solid expand 查看数据来源
white to off-white powder expand 查看数据来源
熔点
146-148°C expand 查看数据来源
148 - 152°C expand 查看数据来源
疏水性(logP)
-0.109 expand 查看数据来源
0.5 expand 查看数据来源
保存条件
-20°C Freezer expand 查看数据来源
保存注意事项
IRRITANT expand 查看数据来源
RTECS编号
AC3600000 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
2 expand 查看数据来源
TSCA收录
false expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
相关基因信息
human ... ADRB1(153)rat ... Adrb1(24925) expand 查看数据来源
纯度
≥98% (TLC) expand 查看数据来源
95% expand 查看数据来源
97% expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank -  DB00335 external link
Item Information
Drug Groups approved
Description A cardioselective beta-adrenergic blocker possessing properties and potency similar to propranolol, but without a negative inotropic effect. [PubChem]
Indication For the management of hypertention and long-term management of patients with angina pectoris
Pharmacology Atenolol, a competitive beta(1)-selective adrenergic antagonist, has the lowest lipid solubility of this drug class. Although it is similar to metoprolol, atenolol differs from pindolol and propranolol in that it does not have intrinsic sympathomimetic properties or membrane-stabilizing activity. Atenolol is used alone or with chlorthalidone in the management of hypertension and edema.
Toxicity LD50=2000-3000 mg/kg(orally in mice). Symptoms of an atenolol overdose include a slow heart beat, shortness of breath, fainting, dizziness, weakness, confusion, nausea, and vomiting.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic (minimal)
Absorption Approximately 50% of an oral dose is absorbed from the gastrointestinal tract, the remainder being excreted unchanged in the feces.
Half Life 6-7 hours
Protein Binding Plasma protein binding is 6-16%
Elimination Approximately 50% of an oral dose is absorbed from the gastrointestinal tract, the remainder being excreted unchanged in the feces. Unlike propranolol or metoprolol, but like nadolol, atenolol undergoes little or no metabolism by the liver, and the absorbed portion is eliminated primarily by renal excretion.
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich -  A7655 external link
Biochem/physiol Actions
Selective β1-adrenoceptor antagonist; antihypertensive; antianginal; antiarrhythmic.
Other Notes
Shelf-life of the solid is at least three years.
Application
Atenolol is a β-adrenergic blocker and used in the management of hypertension. Atenolol has antianginal and antiarrhythmic properties.
Toronto Research Chemicals -  A790075 external link
Cardioselective β-adrenergic blocker. Antihypertensive, antianginal, antiarrhythmic (class II).

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Caplar, V., et al.: Anal. Profiles Drug Subs., 13, 1 (1984)
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专利

专利

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