4-{[(メチルスルホニル)オキシ]-メチル}テトラヒドロ-1(2H)-ピリジンカルボン酸TERT-ブチル

Tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

HCID 2765838

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 161975-39-9
標準SMILES: CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)CC1
InChIKey: RXNQBVRCZIYUJK-UHFFFAOYSA-N
分子式: C12H23NO5S
平均分子量: 293.38 g/mol
単同位体質量: 293.12969384

名称と識別子

優先名称: Tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
IUPAC: tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
現地名: 4-{[(メチルスルホニル)オキシ]-メチル}テトラヒドロ-1(2H)-ピリジンカルボン酸TERT-ブチル
英語名: 1-Boc-4-methanesulfonyloxymethyl-piperidine
分子式: C12H23NO5S
分子量: 293.38

名称と別名

Tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylateRefChem:893882800-659-1161975-39-9tert-Butyl 4-(((methylsulfonyl)oxy)methyl)piperidine-1-carboxylate1-BOC-4-METHANESULFONYLOXYMETHYL-PIPERIDINEMFCD02082459tert-butyl 4-[(methanesulfonyloxy)methyl]piperidine-1-carboxylate1-N-BOC-4-METHANESULFONYLOXYMETHYLPIPERIDINEtert-butyl 4-{[(methylsulfonyl)oxy]methyl}piperidine-1-carboxylatetert-Butyl 4-([(methylsulfonyl)oxy]methyl)tetrahydro-1(2h)-pyridinecarboxylate1-piperidinecarboxylic acid, 4-[[(methylsulfonyl)oxy]methyl]-, 1,1-dimethylethyl ester

名称をさらに表示

4-{[(メチルスルホニル)オキシ]-メチル}テトラヒドロ-1(2H)-ピリジンカルボン酸TERT-ブチルAMADISCHEMICAL1-Boc-4-(MethylsulfonyloxyMethyl)piperidine1-Boc-4-Methanesulfonyloxymethyl-piperidine?New4-(((methylsulfonyl)oxy)methyl)piperidine-1-carboxylate1-piperidinecarboxylic acid, 4-[[(methylsulfonyl)oxy]methy

1-BOC-4-MESYLOXYMETHYLPIPERIDINEN-Boc-4-Methanesulfonyloxymethyl-piperidineTERT-BUTYL 4-{[(METHYLSULFONYL)OXY]-METHYL}TETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE1,1-dimethylethyl 4-{[(methylsulfonyl)oxy)methyl}piperidine-1-carboxylate1,1-dimethylethyl 4-{[(methylsulfonyl)oxy]methyl}piperidine-1-carboxylatetert-butyl 4-{[(methylsulfonyl)oxy]methyl}tetrahydro-1(2H)-pyridinecarboxylate4-Methanesulfonyloxymethyl-piperidine-1-carboxylic acid tert-butyl ester1-Boc-4-[[(methylsulfonyl)oxy]methyl]piperidine

データベース識別子

CAS: 161975-39-9
PubChem CID: 2765838
DTXSID: DTXSID40377566
EC Number: 800-659-1

物性

構造計算による物性

XLogP: 1.3
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: 5
重原子数: 19
形式電荷: 0
複雑度: 399

物理化学的性質

融点: 73 · 73-76°C
沸点: 418.8 · 418.8±18.0 °C(Predicted)
比重(密度): 1.175 · 1.175±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): -1.96 · -1.96±0.40(Predicted)
InChI: InChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16/h10H,5-9H2,1-4H3
InChIKey: RXNQBVRCZIYUJK-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(COS(C)(=O)=O)CC1

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (2 of 6) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.