8-BOC-3,8-ジアザビシクロ[3.2.1]オクタン

8-Boc-3,8-diaza-bicyclo(3.2.1)octane

HCID 15740908

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 149771-44-8
標準SMILES: CC(C)(C)OC(=O)N1C2CCC1CNC2
InChIKey: HNINFCBLGHCFOJ-UHFFFAOYSA-N
分子式: C11H20N2O2
平均分子量: 212.29 g/mol
単同位体質量: 212.15247788

名称と識別子

優先名称: 8-Boc-3,8-diaza-bicyclo(3.2.1)octane
IUPAC: tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
現地名: 8-BOC-3,8-ジアザビシクロ[3.2.1]オクタン
英語名: 8-Boc-3,8-diaza-bicyclo[3.2.1]octane
分子式: C11H20N2O2
分子量: 212.29

名称と別名

8-Boc-3,8-diaza-bicyclo[3.2.1]octane3,8-Diazabicyclo[3.2.1]octane-8-carboxylic acid, 1,1-dimethylethyl ester8-Boc-3,8-diaza-bicyclo(3.2.1)octane3,8-Diazabicyclo(3.2.1)octane-8-carboxylic acid, 1,1-dimethylethyl esterRefChem:547652815-968-7149771-44-8tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate8-Boc-3,8-diazabicyclo[3.2.1]octaneMFCD17016708C11H20N2O21,1-dimethylethyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate

名称をさらに表示

8-BOC-3,8-ジアザビシクロ[3.2.1]オクタン(1R,5S)-tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylatetert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylatelateEOS-621778-BOC-3,8-DIAZA1H-Imidazole-4-carboxaldehyde,4-methyl-

8-t-butoxycarbonyl-3,8-diazabicyclo[3.2.1]octaneSCHEMBL178638orb3144371DTXSID60577768HNINFCBLGHCFOJ-UHFFFAOYSA-N3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid tert-butyl esterMFCD04115137TYD-03712

データベース識別子

CAS: 149771-44-8
PubChem CID: 15740908
DTXSID: DTXSID60577768
EC Number: 815-968-7
Nikkaji: J1.659.869K

物性

構造計算による物性

XLogP: 1.1
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: 15
形式電荷: 0
複雑度: 248

物理化学的性質

沸点: 295.4 · 295.4±15.0 °C(Predicted)
比重(密度): 1.076 · 1.076±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 9.53 · 9.53±0.20(Predicted)
外見: solid
色: White to off-white
InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h8-9,12H,4-7H2,1-3H3
InChIKey: HNINFCBLGHCFOJ-UHFFFAOYSA-N
SMILES: C12N(C(OC(C)(C)C)=O)C(CC1)CNC2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P317, P302+P352, P304+P317, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

hs_code: 2933599590

化学と産業

応用分野

使用tert-Butyl 3,8-Diazabicyclo[3.2.1]octane-8-carboxylate is used in preparation of isoquinolinone derivatives and pharmaceutical compounds thereof for prevention or treatment of poly(ADP-ribose)polymerase-1 (PARP-1)-associated diseases.