tert-Butyl pyrazolidine-1-carboxylate

HCID 21857793

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基本情報

CAS: 57699-91-9
標準SMILES: CC(C)(C)OC(=O)N1CCCN1
InChIKey: MYFMFEXSUJUPEC-UHFFFAOYSA-N
分子式: C8H16N2O2
平均分子量: 172.22 g/mol
単同位体質量: 172.12117775

名称と識別子

優先名称: tert-Butyl pyrazolidine-1-carboxylate
IUPAC: tert-butyl pyrazolidine-1-carboxylate
英語名: Pyrazolidine, N1-BOC protected
分子式: C8H16N2O2
分子量: 172.23

名称と別名

tert-butyl pyrazolidine-1-carboxylate57699-91-9DTXSID80618900RefChem:383838DTXCID70569654873-445-91-Boc-PyrazolidinePyrazolidine, N1-BOC protectedTert-butyl 1-pyrazolidinecarboxylateMFCD098174261-Pyrazolidinecarboxylic acid, 1,1-dimethylethyl ester1-Butyl-1-pyrazolidinecarboxylate

名称をさらに表示

Tert-butyl N-Boc-pyrazolidinePyrazolidine, N1-Boc Protected(WX604641)Pyrazolidine-1-carboxylic acid tert-butyl ester

N-boc-pyrazolidine1-pyrazolidinecarboxylateSCHEMBL2125387tert-butyl pyrazolidinecarboxylateMYFMFEXSUJUPEC-UHFFFAOYSA-N2-tert.butyloxycarbonyl-pyrazolidineHCA69991N-tert.-butyloxycarbonyl-pyrazolidine

データベース識別子

CAS: 57699-91-9
PubChem CID: 21857793
DTXSID: DTXSID80618900
EC Number: 873-445-9
Nikkaji: J2.489.087B

物性

構造計算による物性

XLogP: 1
極性表面積: 41.6 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: 2
重原子数: 12
形式電荷: 0
複雑度: 174

物理化学的性質

沸点: 214.6 · 214.6±23.0 °C(Predicted)
比重(密度): 1.056 · 1.056±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.42 · 4.42±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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