CAS 158985-25-2 4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester (HCID 11687740)

基本情報

CAS: 158985-25-2
標準SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: YEHWSWXESXPBOS-UHFFFAOYSA-N
分子式: C15H22N2O3
平均分子量: 278.35 g/mol
単同位体質量: 278.16304257

名称と識別子

優先名称: 4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
IUPAC: tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
現地名: N-BOC-4-(4-ヒドロキシフェニル)ピペラジン
英語名: 1-Boc-4-(4-hydroxy-phenyl)-piperazine
分子式: C15H22N2O3
分子量: 278.35

名称と別名

4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl esterRefChem:514260811-968-6158985-25-2Tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate1-BOC-4-(4-HYDROXY-PHENYL)-PIPERAZINEN-Boc-4-(4-Hydroxyphenyl)piperazine1-boc-4-(4-hydroxyphenyl)piperazineMFCD041150601-PIPERAZINECARBOXYLIC ACID, 4-(4-HYDROXYPHENYL)-, 1,1-DIMETHYLETHYL ESTER1-tert-Butoxycarbonyl-4-(4-hydroxyphenyl)piperazine; 4-(4-Hydroxyphenyl)piperazine-1-carboxylic acid tert-butyl ester;4-(4-Boc-1-piperazinyl)phenol

名称をさらに表示

N-BOC-4-(4-ヒドロキシフェニル)ピペラジン4-(4-ヒドロキシフェニル)ピペラジン-1-カルボン酸tert-ブチル4-(4-Boc-1-ピペラジニル)フェノールtert-ブチル 4-(4-ヒドロキシフェニル)ピペラジン-1-カルボキシラート1-Boc-4-(4-Hydroxy-P4-(4-hydroxyphenyl)-1-piperazinecarboxylic acid tert-butyl ester1-(4-HYDROXY-PHENYL)-PIPERAZINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

4-(4-Hydroxyphenyl)piperazine-1-carboxylic acid tert-butyl esterPosaconazole Impurity 2974-(4-Hydroxyphenyl)piperazine, N1-BOC protectedSCHEMBL381360SCHEMBL15475017DTXSID80470641YEHWSWXESXPBOS-UHFFFAOYSA-NMFCD0411506

物性

構造計算による物性

XLogP: 2.3
極性表面積: 53 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 20
形式電荷: 0
複雑度: 325

物理化学的性質

沸点: 436 · 436.0±40.0 °C(Predicted)
比重(密度): 1.167 · 1.167±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 12.18 · 12.18±0.30(Predicted)
InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12/h4-7,18H,8-11H2,1-3H3
InChIKey: YEHWSWXESXPBOS-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=C(O)C=C2)CC1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.