CAS 122848-57-1 3,6-Diaza-bicyclo(3.2.0)heptane-6-carboxylic acid tert-butyl ester (HCID 46738181)

基本情報

CAS: 122848-57-1
標準SMILES: CC(C)(C)OC(=O)N1CC2CNCC21
InChIKey: YPCQQZHIBTVQAB-UHFFFAOYSA-N
分子式: C10H18N2O2
平均分子量: 198.26 g/mol
単同位体質量: 198.13682782

名称と識別子

優先名称: 3,6-Diaza-bicyclo(3.2.0)heptane-6-carboxylic acid tert-butyl ester
IUPAC: tert-butyl 3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
現地名: 6-BOC-3,6-ジアザビシクロ[3.2.0]ヘプタン
英語名: 6-Boc-3,6-diazabicyclo[3.2.0]heptane
分子式: C10H18N2O2
分子量: 198.26

名称と別名

3,6-DIAZA-BICYCLO[3.2.0]HEPTANE-6-CARBOXYLIC ACID TERT-BUTYL ESTER3,6-Diaza-bicyclo(3.2.0)heptane-6-carboxylic acid tert-butyl esterRefChem:487469676-386-5122848-57-1tert-butyl 3,6-diazabicyclo[3.2.0]heptane-6-carboxylate6-Boc-3,6-Diazabicyclo[3.2.0]heptaneMFCD099916056-Boc-3,6-diaza-bicyclo[3.2.0]heptane3,6-Diazabicyclo[3.2.0]heptane-6-carboxylic acid, 1,1-dimethylethyl estercis-3,6-Diazabicyclo[3.2.0]heptane-6-carboxylic acid tert-butylester3,6-Diazabicyclo[3.2.0]heptane-6-carboxylic acid tert-butyl ester

名称をさらに表示

6-BOC-3,6-ジアザビシクロ[3.2.0]ヘプタンtert-butyl 3,6-diazabicyclo[3.2.0]heptane-6-carboxylate - [D6474]

6-boc-3,6-diazabicyclo[tert-butyl3,6-diazabicyclo[tert-butyl 3,6-diazabicyclo[tert-Butyl (1S,5R)-3,6-diazabicyclo-[3.2.0]heptane-6-carboxylateorb3031713SCHEMBL1442940DTXSID00674240YPCQQZHIBTVQAB-UHFFFAOYSA-N

データベース識別子

CAS: 122848-57-1
PubChem CID: 46738181
DTXSID: DTXSID00674240
EC Number: 676-386-5

物性

構造計算による物性

XLogP: 0.6
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

沸点: 276.4 · 276.4±13.0 °C(Predicted)
比重(密度): 1.104 · 1.104±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 10.65 · 10.65±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.