1-(tert-ブトキシカルボニル)-4-(メタンスルホニルオキシ)ピペリジン

1-(tert-Butoxycarbonyl)-4-(methanesulfonyloxy)piperidine

HCID 4184869CAS 141699-59-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1
InChIKey: WOEQSXAIPTXOPY-UHFFFAOYSA-N
分子式: C11H21NO5S
平均分子量: 279.36 g/mol
単同位体質量: 279.11404377

名称と識別子

優先名称: 1-(tert-Butoxycarbonyl)-4-(methanesulfonyloxy)piperidine
IUPAC: tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
現地名: 1-(tert-ブトキシカルボニル)-4-(メタンスルホニルオキシ)ピペリジン
英語名: 1-Boc-4-methanesulfonyloxypiperidine
分子式: C11H21NO5S
分子量: 279.35

名称と別名

1-(tert-butoxycarbonyl)-4-(methanesulfonyloxy)piperidine4-[(Methylsulfonyl)oxy]piperidine-1-carboxylic acid tert-butyl ester4-((Methylsulfonyl)oxy)piperidine-1-carboxylic acid tert-butyl esterRefChem:428697619-988-5141699-59-4tert-Butyl 4-((methylsulfonyl)oxy)piperidine-1-carboxylate1-Boc-4-methanesulfonyloxypiperidine1-Boc-4-methanesulfonyloxy-piperidine4-Methanesulfonyloxy-piperidine-1-carboxylic acid tert-butyl esterMFCD04116220tert-butyl 4-(methanesulfonyloxy)piperidine-1-carboxylate

名称をさらに表示

1-(tert-ブトキシカルボニル)-4-(メタンスルホニルオキシ)ピペリジン1-Boc-4-(メタンスルホニルオキシ)ピペリジン4-(メタンスルホニルオキシ)ピペリジン-1-カルボン酸 tert-ブチルメタンスルホン酸1-(tert-ブトキシカルボニル)-4-ピペリジル1-BOC-4-メチルスルホニルオキシピペリジンtert-butyl4-(Methylsulfonyloxy)piperidine-1-carboxylateCrizotinib Impurity 12)oxy)piperidine-1-carboxyL1-Boc-methanesulfonyl-piperdine1-Boc-4-methanesulfonyloxy-piperL-Valine,6-mercapto-,methylesterN-BOC-4-(methanesulfonyloxy)piperidine

Tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylatet-Butyl 4-(methanesulfonyloxy)piperidine-1-carboxylate1-Boc-4-(methylsulfonyloxy)piperidine1-Piperidinecarboxylic acid, 4-[(methylsulfonyl)oxy]-, 1,1-dimethylethyl esterTERT-BUTYL 4-(METHYLSULFONYLOXY)PIPERIDINE-1-CARBOXYLATE1-tert-Butoxycarbonyl-4-methylsulfonyloxypiperidine1,1-dimethylethyl 4-[(methylsulfonyl)oxy]-1-piperidinecarboxylatetert-butyl 4-[(methylsulfonyl)oxy]piperidine-1-carboxylate

データベース識別子

CAS: 141699-59-4
PubChem CID: 4184869
DTXSID: DTXSID50400455
UNII: VY4L6E6YPV
EC Number: 619-988-5
Nikkaji: J1.097.785A

物性

構造計算による物性

XLogP: 1.1
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: 4
重原子数: 18
形式電荷: 0
複雑度: 385

物理化学的性質

融点: 193 · 193-195 °C
沸点: 407.2 · 407.2±34.0 °C(Predicted)
比重(密度): 1.22 · 1.22±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): -3.02 · -3.02±0.40(Predicted)
色: White to Almost white
InChI: InChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h9H,5-8H2,1-4H3
InChIKey: WOEQSXAIPTXOPY-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(OS(C)(=O)=O)CC1
CAS データベース: 141699 · 141699-59-4(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

安全データ

wgk: WGK 3
ridadr: 2811
hs_code: 29333990
risk_code: 25-20/21/22
hazard_code: T
safety_code: 45-24/25-23
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects