CAS 747413-21-4 1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine (HCID 17998905)

基本情報

CAS: 747413-21-4
標準SMILES: CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIKey: RDFJBDMCBVSCFI-UHFFFAOYSA-N
分子式: C17H27BN2O2
平均分子量: 302.2 g/mol
単同位体質量: 302.2165585

名称と識別子

優先名称: 1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine
IUPAC: 1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
現地名: 4-(4-メチルピペラジン-1-イル)フェニルボロン酸ピナコールエステル
英語名: 1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
分子式: C17H27BN2O2
分子量: 302.22

名称と別名

747413-21-41-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazineDTXSID40592131RefChem:231835DTXCID60542895640-473-64-(4-Methylpiperazin-1-yl)phenylboronic Acid Pinacol Ester4-(4-Methylpiperazin-1-yl)phenylboronic acid, pinacol esterMFCD067956504-(4-METHYL-1-PIPERAZINYL)PHENYLBORONIC ACID PINACOL ESTER1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

名称をさらに表示

4-(4-メチルピペラジン-1-イル)フェニルボロン酸ピナコールエステル4‐(4‐メチルピペラジン‐1‐イル)フェニルボロン酸ピナコールエステル4-(4-メチルピペラジン-1-イル)フェニルボロン酸, ピナコールエステル4-(4-Methyl-1-piperazinyl)phenylboronic4-(4-methylazine-1-yl)benzeneboronic acidolester(4-Methylpiperazin-1-yl)phenylboronic acid pinacol ester4-(4-Methoxypiperazin-1-yl)phenylboronic acid pinacol ester4-(4-Methylpiperazin-1-yl)benzeneboronic acid, pinacol ester

物性

構造計算による物性

極性表面積: 24.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 22
形式電荷: 0
複雑度: 370

物理化学的性質

融点: 112 · 112-114°C
沸点: 419.2 · 419.2±40.0 °C(Predicted)
比重(密度): 1.07 · 1.07
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 7.78 · 7.78±0.42(Predicted)
外見: solid
水溶解度: 水に不溶。
InChI: 1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20/h6-9H,10-13H2,1-5H3
InChIKey: RDFJBDMCBVSCFI-UHFFFAOYSA-N
SMILES: B3(OC(C(O3)(C)C)(C)C)c1ccc(cc1)N2CCN(CC2)C

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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, P305+P354+P338, P317, 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 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.