CAS 936250-21-4 2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester (HCID 17998916)

基本情報

CAS: 936250-21-4
標準SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1
InChIKey: NQBNJXYYAKBREJ-UHFFFAOYSA-N
分子式: C20H32BN3O4
平均分子量: 389.3 g/mol
単同位体質量: 389.2485869

名称と識別子

優先名称: 2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
IUPAC: tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
現地名: 2-(4-TERT-ブトキシカルボニルピペラジン-1-イル)ピリジン-4-ボロン酸ピナコールエステル
英語名: 4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl ester
分子式: C20H32BN3O4
分子量: 389.3

名称と別名

2-(4-TERT-BUTOXYCARBONYLPIPERAZIN-1-YL)PYRIDINE-4-BORONIC ACID, PINACOL ESTERRefChem:458324692-050-0936250-21-4tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate2-(4-BOC-piperazino)pyridine-4-boronic acid, pinacol estertert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylateMFCD067979964-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl2-(4-Boc-1-piperazinyl)pyridine-4-boronic Acid Pinacol Ester2-(4-BOC-PIPERAZIN-1-YL)PYRIDINE-4-BORONIC ACID PINACOL ESTERSCHEMBL1073012

名称をさらに表示

2-(4-TERT-ブトキシカルボニルピペラジン-1-イル)ピリジン-4-ボロン酸ピナコールエステル2‐(4‐TERT‐ブトキシカルボニルピペラジン‐1‐イル)ピリジン‐4‐ボロン酸ピナコールエステル2- (4-Boc-1-piperazine and) pyridine-4-borate frequency2-(4-BOC-piperazino)pyridine-4-boronic acid,pinacol ester2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid

物性

構造計算による物性

極性表面積: 64.1 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: 4
重原子数: 28
形式電荷: 0
複雑度: 554

物理化学的性質

沸点: 523.2 · 523.2±50.0 °C(Predicted)
比重(密度): 1.14 · 1.14±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 7.58 · 7.58±0.29(Predicted)
InChI: 1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
InChIKey: NQBNJXYYAKBREJ-UHFFFAOYSA-N
SMILES: B3(OC(C(O3)(C)C)(C)C)c1cc(ncc1)N2CCN(CC2)C(=O)OC(C)(C)C

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

安全データ

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
PRTR法: 1-405
hs_code: 2934100090
risk_code: 25
hazard_code: T
safety_code: 45
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects