CAS 89226-49-3 Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester (HCID 11740518)

基本情報

CAS: 89226-49-3
標準SMILES: CC(=O)CC(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YAQPWDDYTVXUQV-UHFFFAOYSA-N
分子式: C23H28N2O3
平均分子量: 380.5 g/mol
単同位体質量: 380.20999276

名称と識別子

優先名称: Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester
IUPAC: 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate
英語名: 2-(4-Benzhydrylpiperazino)ethyl acetoacetate
分子式: C23H28N2O3
分子量: 380.48

名称と別名

89226-49-3Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate2-(4-Benzhydrylpiperazino)ethyl acetoacetate2-(4-benzhydryl-1-piperazinyl)ethyl acetoacetate2-[4-(Diphenylmethyl)piperazin-1-yl]ethyl 3-oxobutanoateCetirizine Impurity 91SCHEMBL7289453DTXSID60471550YAQPWDDYTVXUQV-UHFFFAOYSA-NDB-078328H42698

名称をさらに表示

2-(4-Diphenylmethyl-1-piperazinyl)ethyl Acetoaceate3-OXO-BUTYRIC ACID 2-(4-BENZHYDRYL-PIPERAZIN-1-YL)-ETHYL ESTER3-OXO-BUTYRIC ACID 2-(4-BENZHYDRYL-PIPERAZIN-1-YL)-ETHYL ESTER(WXG00871)

2-(4-benzhydryl-1-piperazinyl)-ethyl acetoacetate

データベース識別子

CAS: 89226-49-3
PubChem CID: 11740518
DTXSID: DTXSID60471550
EC Number

物性

構造計算による物性

XLogP: 3
極性表面積: 49.9 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 9
重原子数: 28
形式電荷: 0
複雑度: 472

物理化学的性質

沸点: 505.4 · 505.4±50.0 °C(Predicted)
比重(密度): 1.136 · 1.136±0.06 g/cm3(Predicted)
酸解離定数(Pka): 10.56 · 10.56±0.46(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P270, P271, P301+P316, P304+P340, P319, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.