CAS 108612-54-0 4-N-Boc-4-N-Methyl-aminopiperidine (HCID 2756806)

基本情報

CAS: 108612-54-0
標準SMILES: CN(C(=O)OC(C)(C)C)C1CCNCC1
InChIKey: DJJOYDXRUBOZON-UHFFFAOYSA-N
分子式: C11H22N2O2
平均分子量: 214.3 g/mol
単同位体質量: 214.16812794

名称と識別子

優先名称: 4-N-Boc-4-N-Methyl-aminopiperidine
IUPAC: tert-butyl N-methyl-N-piperidin-4-ylcarbamate
現地名: メチル(4-ピペリジル)カルバミン酸 tert-ブチル
英語名: 4-N-Boc-4-N-Methyl-aminopiperidine
分子式: C11H22N2O2
分子量: 214.31

名称と別名

4-N-Boc-4-N-methyl-aminopiperidineRefChem:525812672-392-7108612-54-0tert-butyl methyl(piperidin-4-yl)carbamate4-(N-Boc-N-methylamino)piperidinetert-butyl N-methyl-N-(piperidin-4-yl)carbamate4-N-Boc-4-N-methylaminopiperidine4-boc-4-methylaminopiperidineMFCD02683051tert-butyl N-methyl-N-piperidin-4-ylcarbamateMethyl-piperidin-4-yl-carbamic acid tert-butyl ester

名称をさらに表示

メチル(4-ピペリジル)カルバミン酸 tert-ブチル4-N-BOC-4-N-メチル-アミノピペリジンメチル(ピペリジン-4-イル)カルバミン酸TERT-ブチルチル4-N-Boc-4-N-ethyla-aminopiperidineBUTTPARK 90\06-174-Boc-methylaminopiperidine4-N-Boc-amino-piperidinecitrate4-N-Boc-4-(MethylaMino)piperidine

tert-Butyl Methyl(4-piperidyl)carbamateSY005204t-butyl N-methyl-N-(piperidin-4-yl)carbamatemethylpiperidin-4-ylcarbamic acid tert-butyl esterMethyl-piperidin-4-yl-carbamic acid-tert butyl estermethyl-piperidine-4-yl-carbamic acid tert-butyl estermethylpiperidine-4-yl-carbamic acid, tert-butyl estercarbamic acid, methyl(4-piperidinyl)-, 1,1-dimethylethyl ester

データベース識別子

CAS: 108612-54-0
PubChem CID: 2756806
DTXSID: DTXSID70373551
ChEMBL: CHEMBL4545517
EC Number: 672-392-7

物性

構造計算による物性

XLogP: 1.2
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 217

物理化学的性質

融点: 50 °C · 50°C(lit.)
沸点: 287.9 · 287.9±29.0 °C(Predicted)
比重(密度): 1.01 · 1.01±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: crystalline powder
酸解離定数(Pka): 10.05 · 10.05±0.10(Predicted)
色: White
InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13(4)9-5-7-12-8-6-9/h9,12H,5-8H2,1-4H3
InChIKey: DJJOYDXRUBOZON-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)N(C)C1CCNCC1
CAS データベース: 108612 · 108612-54-0(CAS DataBase Reference)

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)

Aggregated GHS information provided per 3 reports by companies from 2 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 (100%)

安全データ

hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-28-36-44

化学と産業

応用分野 · 1 件

使用4-N-Boc-4-N-methyl-aminopiperidine, or Tert-butyl methyl(piperidin-4-yl)carbamate (TBMPC) is a derivative of piperidine and is structurally similar to other carbamates. It inhibits the enzyme cyclooxygenase and modulates the activity of the neurotransmitter GABA. This compound has demonstrated anticonvulsant and anti-inflammatory activity. TBMPC has been studied for its potential use in various in vivo and in vitro applications. It has been reported to reduce the frequency and duration of seizures in animal models and reduce the production of pro-inflammatory cytokines in cell culture.