3-(4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)-1H-ピラゾール-1-イル)アゼチジン-1-カルボン酸TERT-ブチル

tert-Butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidine-1-carboxylate

HCID 54576812

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 877399-35-4
標準SMILES: CC(C)(C)OC(=O)N1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIKey: JGJAAWHJOWNRBD-UHFFFAOYSA-N
分子式: C17H28BN3O4
平均分子量: 349.2 g/mol
単同位体質量: 349.21728678

名称と識別子

優先名称: tert-Butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidine-1-carboxylate
IUPAC: tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
現地名: 3-(4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)-1H-ピラゾール-1-イル)アゼチジン-1-カルボン酸TERT-ブチル
英語名: TERT-BUTYL 3-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOL-1-YL)AZETIDINE-1-CARBOXYLATE
分子式: C17H28BN3O4
分子量: 349.23

名称と別名

877399-35-4TERT-BUTYL 3-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOL-1-YL)AZETIDINE-1-CARBOXYLATEtert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidine-1-carboxylateDTXSID80712311RefChem:383301DTXCID40663057tert-butyl 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidine-1-carboxylateMFCD183832851-(1-Boc-3-azetidinyl)pyrazole-4-boronic acid pinacol estertert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate(1-(1-(TERT-BUTOXYCARBONYL)AZETIDIN-3-YL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER1-Azetidinecarboxylic acid,3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-,1,1-dimethylethyl ester

名称をさらに表示

3-(4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)-1H-ピラゾール-1-イル)アゼチジン-1-カルボン酸TERT-ブチル1-BOC-3-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrazol-1-yl]azetidine - [T11814]tert-Butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carbtert-Butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylat

3-[4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRAZOL-1-YL]-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER1-Boc-3-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrazol-1-yl]azetidineSCHEMBL660078JGJAAWHJOWNRBD-UHFFFAOYSA-NAKOS025291187EBC-465064PB11673AS-41931

データベース識別子

CAS: 877399-35-4
PubChem CID: 54576812
DTXSID: DTXSID80712311
EC Number: 987-691-0

物性

構造計算による物性

極性表面積: 65.8 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 25
形式電荷: 0
複雑度: 512

物理化学的性質

沸点: 465.7 · 465.7±35.0 °C(Predicted)
比重(密度): 1.16 · 1.16±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 2.63 · 2.63±0.19(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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)

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