tert-Butyl azetidine-3-carboxylate

HCID 21828700

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 790600-78-1
標準SMILES: CC(C)(C)OC(=O)C1CNC1
InChIKey: DYEPMFDUWLPBKL-UHFFFAOYSA-N
分子式: C8H15NO2
平均分子量: 157.21 g/mol
単同位体質量: 157.11027872

名称と識別子

優先名称: tert-Butyl azetidine-3-carboxylate
IUPAC: tert-butyl azetidine-3-carboxylate
英語名: 3-Azetidinecarboxylicacid,1,1-dimethylethylester(9CI)
分子式: C8H15NO2
分子量: 157.21

名称と別名

tert-Butyl Azetidine-3-carboxylate790600-78-1DTXSID60618569RefChem:383738DTXCID40569323826-841-0MFCD105658073-Azetidinecarboxylic acid, 1,1-dimethylethyl ester3-Azetidinecarboxylicacid,1,1-dimethylethylester(9CI)SCHEMBL409182tert-ButylAzetidine-3-carboxylateDYEPMFDUWLPBKL-UHFFFAOYSA-N

名称をさらに表示

tert-Butyl azetidine-3-ca...1-Benzyl-3-azetidine-1,3-dicarboxylateAzetidine-3-Carboxylic Acid tert-Butyl EsterTert-Butyl Azetidine-3-Carboxylate(WX604709)3-Azetidinecarboxylicacid, 1,1-dimethylethyl ester

AKOS006305510SB10203BP-11725FB156532SY033072DB-075542CS-0053771EN300-150665

データベース識別子

CAS: 790600-78-1
PubChem CID: 21828700
DTXSID: DTXSID60618569
EC Number: 826-841-0

物性

構造計算による物性

XLogP: 0.4
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: 3
重原子数: 11
形式電荷: 0
複雑度: 156

物理化学的性質

沸点: 196.5 · 196.5±33.0 °C(Predicted)
比重(密度): 1.019 · 1.019±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 9.57 · 9.57±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.