CAS 115655-44-2 Methyl 4-(((1,1-dimethylethoxy)carbonyl)amino)-4-piperidinecarboxylate (HCID 14537079)

基本情報

CAS: 115655-44-2
標準SMILES: COC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1
InChIKey: XWBFIPVPQLAHMA-UHFFFAOYSA-N
分子式: C12H22N2O4
平均分子量: 258.31 g/mol
単同位体質量: 258.15795718

名称と識別子

優先名称: Methyl 4-(((1,1-dimethylethoxy)carbonyl)amino)-4-piperidinecarboxylate
IUPAC: methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
現地名: 4-N-BOC-アミノピペリジン-4-カルボン酸メチル
英語名: 4-N-Boc-amino-piperidine-4-carboxylic acid methyl ester
分子式: C12H22N2O4
分子量: 258.31

名称と別名

115655-44-2RefChem:815727Methyl 4-(((1,1-dimethylethoxy)carbonyl)amino)-4-piperidinecarboxylateMethyl 4-((tert-butoxycarbonyl)amino)piperidine-4-carboxylateMETHYL 4-(BOC-AMINO)PIPERIDINE-4-CARBOXYLATE4-n-boc-amino-piperidine-4-carboxylic acid methyl esterMFCD06796557Methyl 4-N-Boc-aminopiperidine-4-carboxylatemethyl 4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylate4-n-boc-amino-isonipecotic acid methyl estermethyl 4-[(tert-butoxycarbonyl)amino]piperidine-4-carboxylateMETHYL 4-(TERT-BUTOXYCARBONYLAMINO)PIPERIDINE-4-CARBOXYLATE

名称をさらに表示

4-N-BOC-アミノピペリジン-4-カルボン酸メチルMethyl4-N-BOC-piperidine-4-carboxylate4-N-Boc-aMino-isonipecotic acid Methyl ester OxalateMethyl 4-aminopiperidine-4-carboxylate, N4-BOC protectedMethyl 4-((tert-butoxycarbonyl)amino)-piperidine-4-carboxylate oxalateMethyl 4-[[(1,1-dimethylethoxy)carbonyl]amino]-4-piperidinecarboxylate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate4-PIPERIDINECARBOXYLIC ACID, 4-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-, METHYL ESTER4-tert-butoxycarbonylamino-piperidine-4-carboxylic acid methyl esterDifelikefalin Impurity 39SCHEMBL387928DTXSID00561424XWBFIPVPQLAHMA-UHFFFAOYSA-NAKOS015919952

物性

構造計算による物性

XLogP: 0.8
極性表面積: 76.7 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 18
形式電荷: 0
複雑度: 317

物理化学的性質

沸点: 358.6 · 358.6±42.0 °C(Predicted)
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 10.51 · 10.51±0.20(Predicted)
InChI: InChI=1S/C12H22N2O4/c1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12/h13H,5-8H2,1-4H3,(H,14,16)
InChIKey: XWBFIPVPQLAHMA-UHFFFAOYSA-N
SMILES: N1CCC(NC(OC(C)(C)C)=O)(C(OC)=O)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.