CAS 198989-07-0 (1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate (HCID 2760898)

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基本情報

CAS: 198989-07-0
標準SMILES: CC(C)(C)OC(=O)N1CC2CC1CN2
InChIKey: UXAWXZDXVOYLII-UHFFFAOYSA-N
分子式: C10H18N2O2
平均分子量: 198.26 g/mol
単同位体質量: 198.13682782

概要

See also: N-Boc-2,5-diazabicyclo[2.2.1]heptane (annotation moved to).

名称と識別子

優先名称: (1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate
IUPAC: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
英語名: 2,5-Diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
分子式: C10H18N2O2
分子量: 198.26

名称と別名

(1S,4S)-tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylateRefChem:394209(1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate946-616-1198989-07-0Tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate2,5-Diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl esterN-Boc-2,5-diaza-bicyclo[2.2.1]heptane2,5-DIAZA-BICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID TERT-BUTYL ESTER2-Boc-2,5-diazabicyclo[2.2.1]heptane2,5-DIAZABICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTERMFCD06411671

名称をさらに表示

2,5-DIAZA-BICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACIDtert-Butyl 2,5-azabicyclo[2.2.1]heptane-2-carboxylate2-(tert-Butyloxycarbonyl)-2,5-diazabicyclo[2.2.1]heptaneTert butyl 2,5-azabicyclo [2.2.1] heptane-2-carboxylic acid1,1-Dimethylethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate2,5-DIAZA-BICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID TERT-BUTYL...2,5-Diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester - [D6169]

物性

構造計算による物性

XLogP: 0.7
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: 14
形式電荷: 0
複雑度: 247

物理化学的性質

融点: 75 · 75-77°C
沸点: 276 ℃ · 276℃
比重(密度): 1.104 · 1.104
闪点: 121 ℃ · 121℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 9.74 · 9.74±0.20(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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.