tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate

HCID 24820294

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基本情報

CAS: 314741-40-7
標準SMILES: CC(C)(C)OC(=O)N1CCN[C@H](CO)C1
InChIKey: NSILYQWHARROMG-QMMMGPOBSA-N
分子式: C10H20N2O3
平均分子量: 216.28 g/mol
単同位体質量: 216.1473925

名称と識別子

優先名称: tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate
IUPAC: tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate
英語名: (S)-1-Boc-3-hydroxymethyl-piperazine
分子式: C10H20N2O3
分子量: 216.28

名称と別名

314741-40-7tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylateDTXSID606474751,1-dimethylethyl (3S)-3-(hydroxymethyl)-1-piperazinecarboxylateRefChem:891853DTXCID10598226965-593-9(s)-tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate(S)-1-Boc-3-hydroxymethyl-piperazine(S)-4-N-Boc-2-Hydroxymethyl-piperazine(S)-1-Boc-3-hydroxymethylpiperazine(s)-1-boc-3-(hydroxymethyl)piperazine

名称をさらに表示

H57160TL8002412(S)-4-N-Boc-2-hydroxyMeth...(3S)-3-(Hydroxymethyl)piperazine(S)-1-Boc-3-(hyroxyMethyl)piperazine(S)-4-Boc-2-(Hydroxymethyl)piperazine(3S)-1-Boc-3-(hydroxyMethyl)-piperazine

MFCD05863889(S)-4-N-BOC-2-hydroxymethylpiperazine(S)-3-Hydroxymethyl-piperazine-1-carboxylic acid tert-butyl esterSCHEMBL1462710tert-butyl (S)-3-(hydroxymethyl)piperazine-1-carboxylateNSILYQWHARROMG-QMMMGPOBSA-NCS-D0660AKOS005258470

データベース識別子

CAS: 314741-40-7
PubChem CID: 24820294
DTXSID: DTXSID60647475
EC Number: 965-593-9
Nikkaji: J2.542.300C

物性

構造計算による物性

XLogP: -0.2
極性表面積: 61.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 225

物理化学的性質

沸点: 322.9 · 322.9±22.0 °C(Predicted)
比重(密度): 1.085 · 1.085±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 14.97 · 14.97±0.10(Predicted)
InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m0/s1
InChIKey: NSILYQWHARROMG-QMMMGPOBSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN[C@H](CO)C1
CAS データベース: 314741 · 314741-40-7

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2933599590

化学と産業

応用分野

使用(S)-4-N-Boc-2-(hydroxymethyl)piperazine is a useful research chemical.

上流・下流製品情報

上流原料

3-オキソテトラヒドロ-1H-オキサゾロ[3,4-A]ピラジン-7(3H)-カルボン酸(S)-TERT-ブチル (S)-1,4-N-Diboc-2-piperazine-2-carboxylic acid (S)-4-N-BOC-ピペラジン-2-カルボン酸 (S)-2-HYDROXYMETHYL-PIPERAZINE (S)-ピペラジン-2-カルボン酸 (S)-DI-TERT-BUTYL 2-(HYDROXYMETHYL)PIPERAZINE-1,4-DICARBOXYLATE (S)-1,4-di-Boc-piperazine-2-carboxylic acid Methyl ester (S)-4-BOC-ピペラジン-2-カルボン酸メチル二炭酸ジ-tert-ブチル

サプライヤー100 社

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海策嵘生物科技有限公司[email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

上海凌凯科技股份有限公司58950110 13124863828 · [email protected]

補足説明

定義(S)-1-Boc-3-hydroxymethyl-piperazine is also known as (S)-4-N-Boc-2-(hydroxymethyl)piperazine or (S)-tert-Butyl 3-(hydroxymethyl)piperazine-1-carboxylate.