1-(tert-ブトキシカルボニル)-4-[(p-トルエンスルホニルオキシ)メチル]ピペリジン

1-(tert-Butoxycarbonyl)-4-((p-toluenesulfonyloxy)methyl)piperidine

HCID 10642851CAS 166815-96-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: DARTVAOOTJKHQW-UHFFFAOYSA-N
分子式: C18H27NO5S
平均分子量: 369.5 g/mol
単同位体質量: 369.16099396

名称と識別子

優先名称: 1-(tert-Butoxycarbonyl)-4-((p-toluenesulfonyloxy)methyl)piperidine
IUPAC: tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
現地名: 1-(tert-ブトキシカルボニル)-4-[(p-トルエンスルホニルオキシ)メチル]ピペリジン
英語名: N-tert-Butoxycarbonyl-4-(4-toluenesulfonyloxymethyl)piperidine
分子式: C18H27NO5S
分子量: 369.48

名称と別名

1-(tert-Butoxycarbonyl)-4-[(p-toluenesulfonyloxy)methyl]piperidine1-(tert-Butoxycarbonyl)-4-((p-toluenesulfonyloxy)methyl)piperidineRefChem:428694682-427-8166815-96-9tert-butyl 4-((tosyloxy)methyl)piperidine-1-carboxylateN-Boc-4-(4-Toluenesulfonyloxymethyl)piperidineN-TERT-BUTOXYCARBONYL-4-(4-TOLUENESULFONYLOXYMETHYL)PIPERIDINEMFCD058647401-Boc-4-(tosyloxymethyl)piperidinetert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate1-Boc-4-[(tosyloxy)methyl]piperidine

名称をさらに表示

1-(tert-ブトキシカルボニル)-4-[(p-トルエンスルホニルオキシ)メチル]ピペリジン1-(tert-ブトキシカルボニル)-4-(トシルオキシメチル)ピペリジン1-Boc-4-(トシルオキシメチル)ピペリジンN-BOC-4-(4-トルエンスルホニルオキシメチル)ピペリジンN-TERT-ブチルトキシカルボニル-4-(4-トルエンスルホニルオキシメチル)ピペリジン4-{[(4-メチルフェニル)スルホニルオキシ]メチル}ピペリジン-1-カルボン酸=tert-ブチル4-[(トシルオキシ)メチル]ピペリジン-1-カルボン酸tert-ブチル4-[[(4-メチルフェニル)スルホニルオキシ]メチル]ピペリジン-1-カルボン酸tert-ブチルtert-ブチル 4-{[(4-メチルベンゼンスルホニル)オキシ]メチル}ピペリジン-1-カルボキシラートtert-Butyl 4-((tosyloxy)1-N-bOC-4-(4-TOLUENESULFONYLOXYMETHYL)PIPERIDINE1-Boc-4-(p-toluenesulfonyloxymethyl)piperidine,96%1-Boc-4-(p-toluenesulfonyloxyMethyl)piperidine, 96%N-tert-Butoxycarbonyl-4-(4-toluenesulfonyloxymethyl)

tert-butyl 4-(tosyloxymethyl)piperidine-1-carboxylateTert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate1-(tert-Butoxycarbonyl)-4-(tosyloxymethyl)piperidine1-Boc-4-(p-toluenesulfonyloxymethyl)piperidinetert-butyl 4-({[(4-methylphenyl)sulfonyl]oxy}methyl)piperidine-1-carboxylate1-piperidinecarboxylic acid, 4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, 1,1-dimethylethyl esterF2167-0074t-butyl 4-((tosyloxy)methyl)piperidine-1-carboxylate

データベース識別子

CAS: 166815-96-9
PubChem CID: 10642851
DTXSID: DTXSID50442916
ChEMBL: CHEMBL4978805
EC Number: 682-427-8
Nikkaji: J2.906.209I

物性

構造計算による物性

XLogP: 3.2
極性表面積: 81.3 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: 6
重原子数: 25
形式電荷: 0
複雑度: 533

物理化学的性質

融点: 74 · 74-76℃
沸点: 487.8 · 487.8±18.0 °C(Predicted)
比重(密度): 1.174 · 1.174±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): -1.94 · -1.94±0.40(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C18H27NO5S/c1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h5-8,15H,9-13H2,1-4H3
InChIKey: DARTVAOOTJKHQW-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(COS(C2=CC=C(C)C=C2)(=O)=O)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

hs_code: 2933399990
hazard_class: IRRITANT

化学と産業

応用分野

使用tert-Butyl 4-((tosyloxy)methyl)piperidine-1-carboxylate is a useful intermediate used in the preparation of biologically active molecules with pharmacological applications.