2-(4-メチルピペラジン-1-イル)ピリジン-5-ボロン酸ピナコールエステル

1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine

HCID 2769618

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 918524-63-7
標準SMILES: CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIKey: KVQXFNGVIIPCSX-UHFFFAOYSA-N
分子式: C16H26BN3O2
平均分子量: 303.2 g/mol
単同位体質量: 303.21180747

名称と識別子

優先名称: 1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine
IUPAC: 1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
現地名: 2-(4-メチルピペラジン-1-イル)ピリジン-5-ボロン酸ピナコールエステル
英語名: 1-Methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaboralan-2-yl)pyridine-2-yl]piperazine
分子式: C16H26BN3O2
分子量: 303.21

名称と別名

918524-63-71-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazineDTXSID50377794RefChem:231844DTXCID50328822674-539-02-(4-methylpiperazin-1-yl)pyridine-5-boronic acid pinacol esterMFCD074379952-(4-methyl-piperazin-1-yl)pyridine-5-boronic acid pinacol ester2-(4-METHYLPIPERAZINO)PYRIDINE-5-BORONIC ACID PINACOL ESTER1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

名称をさらに表示

2-(4-メチルピペラジン-1-イル)ピリジン-5-ボロン酸ピナコールエステル1-メチル-4-[5-(4,4,5,5-テトラメチル-[1,3,2]ジオキサボロラン-2-イル)ピリジン-2-イル]ピペラジン2‐(4‐メチルピペラジン‐1‐イル)ピリジン‐5‐ボロン酸ピナコールエステル1-メチル-4-[5-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピリジン-2-イル]ピペラジンPinacol 2-(4-methylpiperazino)-5-pyridylboronate(S)-1-[(rp)-2-(dicyclohexylphosphino)ferrocenylethyldi-2-(N-Methylpiperazin-1-yl)pyridine-5-boronic acid pinacol ester1-Methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)p...6-(4-Methylpiperazin-1-yl)pyridin-3-ylboronic acid pinacol ester6-(4-Methylpiperazin-1-yl)pyridine-3-boronic acid, pinacol ester 98%[6-(4-Methylpiperazin-1-yl)pyridin-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane1-Methyl-4-5-(4,4,5,5-tetramethyl-1,3,2-dioxaboralan-2-yl)-pyridin-2-ylpiperazine

6-(4-Methyl-1-piperazinyl)pyridine-3-boronic Acid Pinacol EsterEX-A38961-methyl-4-[5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridin-2-yl]piperazine1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]piperazineAC-30411SY025292M31161-methyl-4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

データベース識別子

CAS: 918524-63-7
PubChem CID: 2769618
DTXSID: DTXSID50377794
EC Number: 674-539-0

物性

構造計算による物性

極性表面積: 37.8 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: 2
重原子数: 22
形式電荷: 0
複雑度: 381

物理化学的性質

融点: 125 °C · 125 °C
沸点: 435.2 · 435.2±45.0 °C(Predicted)
比重(密度): 1.1 · 1.10±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): 8.41 · 8.41±0.31(Predicted)
外見: 個体
色: 白い
InChI: InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)13-6-7-14(18-12-13)20-10-8-19(5)9-11-20/h6-7,12H,8-11H2,1-5H3
InChIKey: KVQXFNGVIIPCSX-UHFFFAOYSA-N
SMILES: N1(C)CCN(C2=NC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 6 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 (16.7%)

安全データ

tsca: No
ridadr: UN2811
PRTR法: 1-405
hs_code: 2933998090
risk_code: 22-34
hazard_code: C
safety_code: 22-26-36/37/39-45
hazard_class: 6.1

化学と産業

応用分野 · 1 件

使用1-Methyl-4-[5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridin-2-yl]piperazine is used to prepare yrazolopyridine and indazoles as histone lysine methyltransferase EZH2 inhibitors. It is also used to synthesize tetrahydropyrido pyrazines as anaplastic lymphoma kinase inhibitors.