CAS 497915-42-1 tert-Butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate (HCID 7164639)

基本情報

CAS: 497915-42-1
標準SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(I)cn2)CC1
InChIKey: RJHWOWJRQNENIC-UHFFFAOYSA-N
分子式: C14H20IN3O2
平均分子量: 389.23 g/mol
単同位体質量: 389.06002488

名称と識別子

優先名称: tert-Butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(5-iodo-2-pyridinyl)piperazine-1-carboxylate
現地名: 1-BOC-4-(5-ヨードピリジン-2-イル)ピペラジン
英語名: tert-Butyl 4-(5-iodopyrid-2-yl)piperazine-1-carboxylate
分子式: C14H20IN3O2
分子量: 389.23

名称と別名

497915-42-1Tert-butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylateDTXSID70428212RefChem:383522DTXCID003790461-Boc-4-(5-iodopyridin-2-yl)piperazine1-Boc-4-(5-Iodo-2-Pyridyl)Piperazinetert-Butyl 4-(5-iodopyrid-2-yl)piperazine-1-carboxylateMFCD07781193SCHEMBL1432329SCHEMBL29751127RJHWOWJRQNENIC-UHFFFAOYSA-N

名称をさらに表示

1-BOC-4-(5-ヨードピリジン-2-イル)ピペラジン1-BOC-4-(5-ヨード-2-ピリジル)ピペラジン4-(5-IODOPYRID-2-YL)PIPERAZINE, 1-BOC PROTECTED4-(5-Iodopyridin-2-yl)piperazine,N1-BOCprotected97%4-(5-Iodopyridin-2-yl)piperazine, N1-BOC protected 97%4-(5-iodo-2-pyridinyl)-1-piperazinecarboxylic acid tert-butyl ester4-(5-Iodo-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester1-Piperazinecarboxylic acid, 4-(5-iodo-2-pyridinyl)-, 1,1-dimethylethyl ester

4-(5-Iodopyridin-2-yl)piperazine-1-carboxylic acid tert-butyl esterAKOS015911300AS-40636DB-030338CS-01347111-Boc-4-(5-iodo-2-pyridyl)piperazine, AldrichCPR4-(5-Iodopyridin-2-yl)piperazine, N1-BOC protectedtert-butyl 4-(5-iodo-2-pyridyl)piperazine-1-carboxylate

物性

構造計算による物性

XLogP: 2.6
極性表面積: 45.7 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 20
形式電荷: 0
複雑度: 338

物理化学的性質

融点: 102 °C · 102 °C
沸点: 457.5 · 457.5±45.0 °C(Predicted)
比重(密度): 1.524 · 1.524±0.06 g/cm3(Predicted)
酸解離定数(Pka): 6.4 · 6.40±0.29(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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.