4-N-BOC-1-N-CBZ-ピペラジン-2-カルボン酸メチルエステル

1-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate

HCID 4451965CAS 126937-42-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIKey: FUMOVDZJNXKHJM-UHFFFAOYSA-N
分子式: C19H26N2O6
平均分子量: 378.4 g/mol
単同位体質量: 378.17908655

名称と識別子

優先名称: 1-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate
IUPAC: 1-O-benzyl 4-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate
現地名: 4-N-BOC-1-N-CBZ-ピペラジン-2-カルボン酸メチルエステル
英語名: METHYL N-4-BOC-N-1-CBZ-2-PIPERAZINECARBOXYLATE
分子式: C19H26N2O6
分子量: 378.42

名称と別名

126937-42-61-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylateDTXSID40403430RefChem:227878DTXCID70354284METHYL 4-BOC-1-CBZ-2-PIPERAZINECARBOXYLATEMethyl 4-N-Boc-1-N-Cbz-2-piperazine carboxylateMFCD03426296Methyl N-4-Boc-N-1-Cbz-2-piperazinecarboxylate1-O-benzyl 4-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylateO1-Benzyl O4-tert-butyl O2-methyl piperazine-1,2,4-tricarboxylate1,2,4-Piperazinetricarboxylic acid, 4-(1,1-dimethylethyl) 2-methyl 1-(phenylmethyl) ester

名称をさらに表示

4-N-BOC-1-N-CBZ-ピペラジン-2-カルボン酸メチルエステルMethyl (±)-1-benzyloxycarbonyl-4-Boc-piperazine-2-carboxylate1-(Benzyloxycarbonyl)-2-(methoxycarbonyl)-4-(tert-butoxycarbonyl)-piperazineMethyl 1-(benzyloxycarbonyl)-4-(tert-butyloxycarbonyl)piperazine-2-carboxylate(2R)-piperazine-1,2,4-tricarboxylic acid O4-tert-butyl ester O2-methyl ester O1-(phenylmethyl) ester

FUMOVDZJNXKHJM-UHFFFAOYSA-NSCHEMBL12883451-benzyl 4-tert-butyl 2-methyl (2S)-piperazine-1,2,4-tricarboxylate4-N-Boc-1-N-CBZ-piperazine-2-carboxylic acid methyl ester1,2,4-Piperazinetricarboxylic acid,4-(1,1-dimethylethyl)2-methyl1-(phenylmethyl)ester,(2S)-AKOS022173208AB14815CS-W009752

データベース識別子

CAS: 126937-42-6
PubChem CID: 4451965
DTXSID: DTXSID40403430
EC Number: 681-205-8

物性

構造計算による物性

XLogP: 2.2
極性表面積: 85.4 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 7
重原子数: 27
形式電荷: 0
複雑度: 539

物理化学的性質

沸点: 476.9 · 476.9±45.0 °C(Predicted)
比重(密度): 1.214 · 1.214±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): -1.49 · -1.49±0.70(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.