CAS 158985-37-6 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzyl alcohol (HCID 2795510)

基本情報

CAS: 158985-37-6
標準SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(CO)cc2)CC1
InChIKey: PXKYXTXYWJKTSQ-UHFFFAOYSA-N
分子式: C16H24N2O3
平均分子量: 292.37 g/mol
単同位体質量: 292.17869263

名称と識別子

優先名称: 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzyl alcohol
IUPAC: tert-butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylate
現地名: 4-[4-(ヒドロキシメチル)フェニル]テトラヒドロ-1(2H)-ピラジンカルボン酸TERT-ブチル
英語名: tert-Butyl 4-[4-(hydroxymethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate
分子式: C16H24N2O3
分子量: 292.37

名称と別名

4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzyl alcohol4-(4-(tert-Butoxycarbonyl)piperazin-1-yl)benzyl alcoholRefChem:513792641-231-2158985-37-6tert-Butyl 4-(4-(hydroxymethyl)phenyl)piperazine-1-carboxylateTERT-BUTYL 4-[4-(HYDROXYMETHYL)PHENYL]TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATEtert-butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylateMFCD064115434-(1-Boc-piperazin-4-yl)phenylmethanol1-Piperazinecarboxylic acid, 4-[4-(hydroxymethyl)phenyl]-, 1,1-dimethylethyl ester1,1-Dimethylethyl 4-[4-(hydroxymethyl)phenyl]-1-piperazinecarboxylate

名称をさらに表示

4-[4-(ヒドロキシメチル)フェニル]テトラヒドロ-1(2H)-ピラジンカルボン酸TERT-ブチル4‐[4‐(ヒドロキシメチル)フェニル]テトラヒドロ‐1(2H)‐ピラジンカルボン酸TERT‐ブチルtert-ブチル 4-[4-(ヒドロキシメチル)フェニル]ピペラジン-1-カルボキシラート4-[4-(ヒドロキシメチル)フェニル]ピペラジン-1-カルボン酸tert-ブチルBUTTPARK 98\06-994-(4-Boc-piperazin-1-yl)benzyl Alcohol1-(4-HYDROXYMETHYL-PHENYL)-PIPERAZINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

物性

構造計算による物性

XLogP: 1.8
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: 4
重原子数: 21
形式電荷: 0
複雑度: 338

物理化学的性質

融点: 109 °C · 109 °C
沸点: 452 · 452.0±45.0 °C(Predicted)
比重(密度): 1.152 · 1.152±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: crystalline powder
酸解離定数(Pka): 15.05 · 15.05±0.10(Predicted)
色: off-white to pale yellow

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, 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.

安全データ

hs_code: 2933599590
hazard_code: Xi
hazard_note: Harmful/Irritant

化学と産業

応用分野

使用tert-Butyl 4-(4-(Hydroxymethyl)phenyl)piperazine-1-carboxylate is used as a reactant in the preparation of 4-[(4-piperazinobeznoyl)amino]phenyl(oxy)alkanoates as fibrinogen receptor antagonists.