4-[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)ベンジル]モルホリン

4-((Morpholino)methyl)phenylboronic acid pinacol ester

HCID 2795502

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 364794-79-6
標準SMILES: CC1(C)OB(c2ccc(CN3CCOCC3)cc2)OC1(C)C
InChIKey: JOIXYIWXEYXHHG-UHFFFAOYSA-N
分子式: C17H26BNO3
平均分子量: 303.2 g/mol
単同位体質量: 303.20057409

名称と識別子

優先名称: 4-((Morpholino)methyl)phenylboronic acid pinacol ester
IUPAC: 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
現地名: 4-[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)ベンジル]モルホリン
英語名: 4-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZYL]MORPHOLINE
分子式: C17H26BNO3
分子量: 303.2

名称と別名

4-((morpholino)methyl)phenylboronic acid pinacol esterRefChem:509862670-514-3364794-79-64-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine4-(Morpholinomethyl)phenylboronic acid pinacol esterMFCD049740524-(4-Morpholinomethyl)phenylboronic acid pinacol ester4-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine4-(Methylmorpholino)phenylboronic acid pinacol ester

名称をさらに表示

4-[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)ベンジル]モルホリン4-(モルホリノメチル)フェニルボロン酸ピナコール4,4,5,5-テトラメチル-2-[4-(モルホリノメチル)フェニル]-1,3,2-ジオキサボロラン4‐[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)ベンジル]モルホリン4-{[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)フェニル]メチル}モルホリン4-[[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)フェニル]メチル]モルホリン2-[4-(モルホリノメチル)フェニル]-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン4-(4-モルホリノメチル)フェニルボロン酸ピナコールエステル2-dioxaborolan-2-yl)benzyl]Morpholine4-Morpholinomethylbenzeneboronic acid pinacol ester4-(METHYLMORPHOLINO)PHENYLBORONIC ACID, PINACOL ESTER4-(4'-Methylmorpholine)phenylboronic acid pinacol ester4-(4-METHYLMORPHOLINE)BENZENEBORONIC ACID, PINACOL ESTER4-[(4-Morpholinyl)methyl]phenyl]boronic acid pinacol ester4-(4-MORPHOLINOMETHYL)PHENYLBORONIC ACID PINACOL ESTER, 97%4-[(Morpholin-4-yl)methyl]benzeneboronic acid, pinacol ester4-(4-Morpholinylmethyl)benzeneboronic acid pinacol ester, 97%

SCHEMBL146568DTXSID80383722AKOS0159601444-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) benzyl)morpholine(4-(MORPHOLINOMETHYL)PHENYL)BORONIC ACID PINACOL ESTER4-(MORPHOLINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER4-(4-MORPHOLINYLMETHYL)BENZENEBORONIC ACID PINACOL ESTER

データベース識別子

CAS: 364794-79-6
PubChem CID: 2795502
DTXSID: DTXSID80383722
EC Number: 670-514-3
Nikkaji: J3.223.728B

物性

構造計算による物性

極性表面積: 30.9 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: 3
重原子数: 22
形式電荷: 0
複雑度: 358

物理化学的性質

融点: 76 · 76-78
沸点: 400.8 · 400.8±35.0 °C(Predicted)
比重(密度): 1.08 · 1.08
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 6.49 · 6.49±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19/h5-8H,9-13H2,1-4H3
InChIKey: JOIXYIWXEYXHHG-UHFFFAOYSA-N
SMILES: N1(CC2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CCOCC1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 8 reports by companies from 5 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 (12.5%)

安全データ

wgk: 3
PRTR法: 第一種指定化学物質
hs_code: 2934999090
hazard_code: C
hazard_note: Corrosive
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine is a synthetic chemical that is used in industrial synthesis. It can be used in the production of pharmaceuticals, plastics, pesticides, and herbicides.