1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol

CAS 66722-44-9C18H31NO4MW 325.4

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol（CAS 66722-44-9）：分子式 C18H31NO4、分子量 325.4；类别有机化学品。

规格参数

CAS号66722-44-9

分子式C18H31NO4

分子量325.4

熔点100-103

沸点445.0±45.0

LogP2.2

应用领域Uses: MEDICATION、Adrenergic beta-1 Receptor Antagonists、Antihypertensive Agents、Sympatholytics、Use (kg、approx.) in Germany (2009): >7500、exact) in Germany (2009): 8196、Use (kg) in USA (2002): 600、Use (kg) in France (2004): 2113、Consumption (g per capita、approx.) in Germany (2009): 0.0916、exact) in Germany (2009): 0.1、Consumption (g per capita) in the USA (2002): 0.00213、Consumption (g per capita) in France (2004): 0.035、Excretion rate: 0.6、Calculated removal (%): 22.7、Use Classification: Pharmaceuticals、Methods of Manufacturing: Preparation: Belgium patent 859425、R. Jonas et al.、United States of America patent 4258062 (1978、1981 both to E. Merck).、Formulations、Preparations: Table: Bisoprolol Fumarate Preparations [Table#8328]、Table: Bisoprolol Fumarate Combination Preparations [Table#8329]

类别Organic Chemicals

用途与场景

登记用途：Uses: MEDICATION、Adrenergic beta-1 Receptor Antagonists、Antihypertensive Agents、Sympatholytics、Use (kg、approx.) in Germany (2009): >7500、exact) in Germany (2009): 8196、Use (kg) in USA (2002): 600、Use (kg) in France (2004): 2113、Consumption (g per capita、approx.) in Germany (2009): 0.0916、exact) in Germany (2009): 0.1、Consumption (g per capita) in the USA (2002): 0.00213、Consumption (g per capita) in France (2004): 0.035、Excretion rate: 0.6、Calculated removal (%): 22.7、Use Classification: Pharmaceuticals、Methods of Manufacturing: Preparation: Belgium patent 859425、R. Jonas et al.、United States of America patent 4258062 (1978、1981 both to E. Merck).、Formulations、Preparations: Table: Bisoprolol Fumarate Preparations [Table#8328]、Table: Bisoprolol Fumarate Combination Preparations [Table#8329]。

采购档案

这个产品是什么

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol 是一种以碳骨架为基础的有机化合物，登记 CAS 号为 66722-44-9，分子式 C18H31NO4（分子量 325.4），归属于有机化学品大类化工原料。

识别信息

登记 CAS 号：66722-44-9

其分子式 C18H31NO4 由 18 个碳、31 个氢、1 个氮、4 个氧组成。

别名/同义词：1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol · Bisoprolol

所属分类：有机化学品

常见问题

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol 的 CAS 号是多少？

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol 的 CAS 登记号为 66722-44-9。

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol 的分子式与分子量是多少？

分子式 C18H31NO4，分子量 325.4。

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol 还有哪些别名？

别名/同义词：1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol、Bisoprolol。

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol 的登记用途是什么？

登记用途：Uses: MEDICATION、Adrenergic beta-1 Receptor Antagonists、Antihypertensive Agents、Sympatholytics、Use (kg、approx.) in Germany (2009): >7500、exact) in Germany (2009): 8196、Use (kg) in USA (2002): 600、Use (kg) in France (2004): 2113、Consumption (g per capita、approx.) in Germany (2009): 0.0916、exact) in Germany (2009): 0.1、Consumption (g per capita) in the USA (2002): 0.00213、Consumption (g per capita) in France (2004): 0.035、Excretion rate: 0.6、Calculated removal (%): 22.7、Use Classification: Pharmaceuticals、Methods of Manufacturing: Preparation: Belgium patent 859425、R. Jonas et al.、United States of America patent 4258062 (1978、1981 both to E. Merck).、Formulations、Preparations: Table: Bisoprolol Fumarate Preparations [Table#8328]、Table: Bisoprolol Fumarate Combination Preparations [Table#8329]。

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol 属于哪个分类？

所属分类：Organic Chemicals。

PubChem 公开数据

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol（CAS 66722-44-9）的公开数据库记录，列此仅供独立核对。

危险化学品分类与危害说明

Reported hazard statements	H302 (100%)

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

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

物理形态与操作说明

Solid
Stable under recommended storage conditions.
pKa1 = 9.27 (secondary amine); pKa2 = 14.09 (alcohol)
187.7 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated]
192.2 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Crystals, MP 100 °C. Soluble in ethanol /Bisoprolol hemifumarate/

公开数据库收录的理化数据

沸点	445.0±45.0
熔点	100-103
熔点	100 °C
溶解度	7.07e-02 g/L
LogP	2.2
LogP	log Kow = 1.87
LogP	1.87
Dissociation Constants	9.57
Dissociation Constants	9.5

这个物质在各数据库里的编号

CAS Registry Number	66722-44-9
PubChem CID	2405
分子式	C18H31NO4
IUPAC 名称	1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
UNII（FDA）	Y41JS2NL6U

数据库记载的用途

Adrenergic beta-1 Receptor Antagonists; Antihypertensive Agents; Sympatholytics
Use (kg; approx.) in Germany (2009): >7500
Use (kg; exact) in Germany (2009): 8196
Use (kg) in France (2004): 2113
Consumption (g per capita; approx.) in Germany (2009): 0.0916
Consumption (g per capita; exact) in Germany (2009): 0.1

它在各数据库里的别名

BISOPROLOL; 66722-44-9; Bisoprololum; Bisocor; Bisoprololum [Latin]; EMD 33 512; Y41JS2NL6U; (RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol; (+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol; CL 297939; CHEBI:3127; DTXSID6022682; Bisoprololum (Latin); [2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl](propan-2-yl)amine; 2-Propanol, 1-(4-((2-(1-methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-; bisoprololo

计算机算出的分子描述符

分子量	325.4
XLogP3	1.9
氢键供体数	2
氢键受体数	5
可旋转键数	12
精确质量	325.22530847
单同位素质量	325.22530847
拓扑极性表面积	60
重原子数	23
形式电荷	0

数据库摘要

1-[isopropylamino]-3-[isopropoxyethoxymethylphenoxy]-2-propanol · CAS 66722-44-9 · C18H31NO4. UNII Y41JS2NL6U. 沸点: 445.0±45.0; 熔点: 100-103; 熔点: 100 °C.

数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。