4-エチニルピペリジン-1-カルボン酸TERT-ブチルエステル

tert-Butyl 4-ethynylpiperidine-1-carboxylate

HCID 15550481

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 287192-97-6
標準SMILES: C#CC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: INUWDZDWSJJFSQ-UHFFFAOYSA-N
分子式: C12H19NO2
平均分子量: 209.28 g/mol
単同位体質量: 209.14157885

名称と識別子

優先名称: tert-Butyl 4-ethynylpiperidine-1-carboxylate
IUPAC: tert-butyl 4-ethynylpiperidine-1-carboxylate
現地名: 4-エチニルピペリジン-1-カルボン酸TERT-ブチルエステル
英語名: 1-Boc-4-ethynylpiperidine
分子式: C12H19NO2
分子量: 209.28

名称と別名

287192-97-6tert-butyl 4-ethynylpiperidine-1-carboxylateDTXSID90573995RefChem:383608DTXCID10524767800-751-11-Boc-4-ethynylpiperidineMFCD09038026N-Boc-4-ethynylpiperidine4-Ethynylpiperidine-1-carboxylic acid tert-butyl ester1-PIPERIDINECARBOXYLIC ACID, 4-ETHYNYL-, 1,1-DIMETHYLETHYL ESTERSCHEMBL427670

名称をさらに表示

4-エチニルピペリジン-1-カルボン酸TERT-ブチルエステル1-Boc-4-ethynylpiperidinert-butyl4-ethynylpiperidine-1-carboxylateTert-butyl4-ethynylpiperidin-1-carboxylatetert-butyl 4-ethynyl-1-piperidinecarboxylate4-Ethynylpiperidine-1-carboxylic acid tert-butyl ester - [E0461]

AKOS0158361994-ethynyl-piperidine-1-carboxylic acid tert-butyl esterSY033621tert-butyl 4-ethynyl-piperidine-1-carboxylate1-Boc-4-ethynyl-piperidineN-BOC4-ethynylpiperidinA5423N-BOC-4-ethynylpiperidin

データベース識別子

CAS: 287192-97-6
PubChem CID: 15550481
DTXSID: DTXSID90573995
EC Number: 800-751-1
Nikkaji: J2.282.164D

物性

構造計算による物性

XLogP: 2
極性表面積: 29.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 274

物理化学的性質

沸点: 269.6 · 269.6±29.0 °C(Predicted)
比重(密度): 1.02 · 1.02±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -2.2 · -2.20±0.40(Predicted)
InChI: InChI=1S/C12H19NO2/c1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKey: INUWDZDWSJJFSQ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C#C)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): 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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.