(ピペリジン-3-イル)酢酸エチル

Ethyl 2-(piperidin-3-yl)acetate

HCID 2760464CAS 64995-88-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)CC1CCCNC1
InChIKey: RJFIWCWTENIBKC-UHFFFAOYSA-N
分子式: C9H17NO2
平均分子量: 171.24 g/mol
単同位体質量: 171.12592878

名称と識別子

優先名称: Ethyl 2-(piperidin-3-yl)acetate
IUPAC: ethyl 2-piperidin-3-ylacetate
現地名: (ピペリジン-3-イル)酢酸エチル
英語名: 2-(Piperidin-3-yl)-acetic acid ethyl ester
分子式: C9H17NO2
分子量: 171.24

名称と別名

ethyl 2-(piperidin-3-yl)acetateRefChem:594041639-318-564995-88-62-(Piperidin-3-yl)-acetic acid ethyl esterEthyl 2-(3-piperidyl)acetateethyl piperidin-3-ylacetate81290-45-12-(Piperidin-3-yl)acetic acid ethyl esterMFCD03412125Ethyl 2-(3-piperidinyl)acetatepiperidin-3-yl-acetic acid ethyl ester

名称をさらに表示

(ピペリジン-3-イル)酢酸エチル2-(ピペリジン-3-イル)酢酸エチルエステル2-(3-ピペリジニル)酢酸エチルピペリジン-3-イル酢酸エチル HYDROCHLORIDE3-piperidine Acetate Ethyl Ester2-(Piperidin-3-yl)-acetic acid ethyl3-Piperidineacetic acid, ethyl ester

ethyl 2-piperidin-3-ylacetateethyl 3-piperidineacetateEthyl (piperidin-3-yl)acetateethyl 3-piperidinylacetateEthyl2-(3-Piperidyl)acetateethyl 2-[(3R)-piperidin-3-yl]acetate, AC1OG4XW, (R)-PIPERIDIN-3-YL-ACETIC ACID ETHYL ESTER, SureCN4523217, 188883-57-0, AB64884, (R)-ETHYL 2-(PIPERIDIN-3-YL)ACETATE3-(2-Ethoxy-2-oxoethyl)piperidine2-(Piperidin-3-yl)-acetic acid ethylester

データベース識別子

CAS: 64995-88-6
PubChem CID: 2760464
DTXSID: DTXSID80983549
EC Number: 639-318-5

物性

構造計算による物性

XLogP: 0.7
極性表面積: 38.3 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: 4
重原子数: 12
形式電荷: 0
複雑度: 147

物理化学的性質

融点: 90 °C · 90 °C(Solv: hexane (110-54-3); benzene (71-43-2)(4:1))
沸点: 53 · 53-56°C/0.08mm
比重(密度): 1.0131 g/cm3 · 1.0131 g/cm3(Temp: 25 °C)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 10.03 · 10.03±0.10(Predicted)

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