1-(tert-ブトキシカルボニル)-4-ピペリドン

tert-Butyl 4-oxopiperidine-1-carboxylate

HCID 735900CAS 79099-07-3

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(=O)CC1
InChIKey: ROUYFJUVMYHXFJ-UHFFFAOYSA-N
分子式: C10H17NO3
平均分子量: 199.25 g/mol
単同位体質量: 199.1208434

名称と識別子

優先名称: tert-Butyl 4-oxopiperidine-1-carboxylate
IUPAC: tert-butyl 4-oxopiperidine-1-carboxylate
現地名: 1-(tert-ブトキシカルボニル)-4-ピペリドン
英語名: N-(tert-Butoxycarbonyl)-4-piperidone
分子式: C10H17NO3
分子量: 199.25

名称と別名

tert-Butyl 4-Oxopiperidine-1-carboxylateRefChem:894119616-664-579099-07-31-Boc-4-piperidoneN-Boc-4-piperidonen-(tert-butoxycarbonyl)-4-piperidone1-t-boc-4-piperidone1-boc-piperidin-4-onen-tert-butoxycarbonyl-4-piperidoneMFCD00151800Boc-4-piperidone

名称をさらに表示

1-(tert-ブトキシカルボニル)-4-ピペリドン4-オキソピペリジン-1-カルボン酸tert-ブチル1-(tert-ブチルオキシカルボニル)ピペリジン-4-オン4-オキソ-1-ピペリジンカルボン酸tert-ブチル1-(tert-ブトキシカルボニル)-4-ピペリジノン1-(tert-ブトキシカルボニル)ピペリジン-4-オン4-オキソピペリジン-1-カルボン酸=tert-ブチル1-tert-ブトキシカルボニル-4-ピペリドン1-BOC-4-ピペリドンN-(TERT-ブトキシカルボニル)-4-ピペリドン4-オキソ-1-ピペリジンカルボン酸 tert-ブチル1‐BOC‐4‐ピペリドン1-T-BOC-4-ピペリドン1-TERT-ブトキシカルボニルピペリジン-4-オン1-Boc-4-ピペリドン, 99%boc-4-ピペリドンtert-ブチル 4-オキソピペリジン-1-カルボキシラート1-Boc-ピペリジン-4-オンN-BOC-PIPERIDONEN-tert-butyloxycarbonylpiperidin-4-oneN-BOC-4-PIPERIDINONE

1-(tert-Butoxycarbonyl)-4-piperidoneN-BOC-piperidin-4-one1-Boc-4-piperidinone1-tert-Butoxycarbonylpiperidin-4-one4-oxo-piperidine-1-carboxylic acid tert-butyl estertert-Butyl 4-oxo-1-piperidinecarboxylatetert-butyl 4-oxopiperidinecarboxylate1-(TERT-BUTOXYCARBONYL)-4-OXOPIPERIDINE

データベース識別子

CAS: 79099-07-3
PubChem CID: 735900
DTXSID: DTXSID60352875
UNII: KEX4ZX3CGQ
EC Number: 616-664-5
Nikkaji: J305.985E

物性

構造計算による物性

XLogP: 0.6
極性表面積: 46.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 232

実験および物理化学的性質

DrugsDEA NFLIS-Drug Category -> Fentanyl and Fentanyl-related

物理化学的性質

融点: 73 · 73-77 °C (lit.)
沸点: 336.77 °C · 336.77°C (rough estimate)
比重(密度): 1.1249 · 1.1249 (rough estimate)
屈折率: 1.461 · 1.4610 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: メタノール
外見: 結晶性粉末
酸解離定数(Pka): -1.58 · -1.58±0.20(Predicted)
色: 白色～やや黄色
水溶解度: わずかに溶ける
BRN: 3650236 · 3650236
InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
InChIKey: ROUYFJUVMYHXFJ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)CC1
CAS データベース: 79099 · 79099-07-3(CAS DataBase Reference)

化学的性質

化学的特性Light Yellow Powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 30.8% (4 of 13) of reports.

Warning

H302 (30.8%): 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 13 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 1 件

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Hazard Classes and CategoriesAcute Tox. 4 (30.8%)

安全データ

wgk: 3
hs_code: 29333990
risk_code: 36/38-22-36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 37/39-26-36-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

DEA Listed Chemicals · 2 件

1-boc-4-piperidone (tert-butyl 4-oxopiperidine-1-carboxylate) and its salts

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

応用分野 · 3 件

用途一般工業用

用途有機合成原料。

使用1-Boc-4-piperidone is used as a pharmaceutical intermediate. It is involved in the preparation of 1-piperidin-4-yl-substituted butyro- and valerolactams.