N-BOC-4-カルボキシメトキシピペリジン

2-((1-((Tert-butoxy)carbonyl)piperidin-4-yl)oxy)acetic acid

HCID 1502082

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 161948-70-5
標準SMILES: CC(C)(C)OC(=O)N1CCC(OCC(=O)O)CC1
InChIKey: YHUAHIMRWSVXCN-UHFFFAOYSA-N
分子式: C12H21NO5
平均分子量: 259.3 g/mol
単同位体質量: 259.14197277

名称と識別子

優先名称: 2-((1-((Tert-butoxy)carbonyl)piperidin-4-yl)oxy)acetic acid
IUPAC: 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyacetic acid
現地名: N-BOC-4-カルボキシメトキシピペリジン
英語名: N-Boc-4-carboxymethoxy-piperidine
分子式: C12H21NO5
分子量: 259.3

名称と別名

2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)acetic acid2-((1-((Tert-butoxy)carbonyl)piperidin-4-yl)oxy)acetic acidRefChem:447338816-011-6161948-70-5N-Boc-4-carboxymethoxypiperidine(1-Boc-4-piperidinyloxy)acetic acidN-Boc-4-carboxymethoxy-piperidineMFCD021789874-Carboxymethoxy-piperidine-1-carboxylic acid tert-butyl ester2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyacetic acid{[1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}acetic acid

名称をさらに表示

N-BOC-4-カルボキシメトキシピペリジンST5313750ASN 07731208ASINEX-REAG BAS 077312081-Boc-4-Carboxymethoxy-Piperidine2-[(1-Boc-4-piperidyl)oxy]acetic Acid(1-Boc-4-piperidinyloxy)aceticacid,95%(1-Boc-4-piperidinyloxy)acetic acid, 95%(1-Boc-4-piperidinyloxy)acetic acid - [C0836]

1-piperidinecarboxylic acid, 4-(carboxymethoxy)-, 1-(1,1-dimethylethyl) esterF2158-1140SCHEMBL6101842-[(1-tert-butoxycarbonyl-4-piperidyl)oxy]acetic acidorb31756442-(1-(tert-butoxycarbonyl)piperidin-4-yloxy)acetic acid2-((1-(tert-butoxycarbonyl)piperidin-4-yl)oxy)acetic acidDTXSID00363607

データベース識別子

CAS: 161948-70-5
PubChem CID: 1502082
DTXSID: DTXSID00363607
EC Number: 816-011-6

物性

構造計算による物性

XLogP: 1.1
極性表面積: 76.1 Å²
水素結合供与体数: 1
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: 302

物理化学的性質

融点: 105 · 105-107℃
沸点: 406.7 · 406.7±35.0 °C(Predicted)
比重(密度): 1.17 · 1.17±0.1 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): 3.42 · 3.42±0.10(Predicted)
InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-4-9(5-7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey: YHUAHIMRWSVXCN-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(OCC(O)=O)CC1

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.