CAS 893440-50-1 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine (HCID 59557920)

基本情報

CAS: 893440-50-1
標準SMILES: COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1N
InChIKey: KYYKGOURQXPERA-UHFFFAOYSA-N
分子式: C12H19BN2O3
平均分子量: 250.1 g/mol
単同位体質量: 250.14887287

名称と識別子

優先名称: 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
IUPAC: 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
現地名: 3-アミノ-2-メトキシ-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
英語名: 2-Methoxy-5-(4,4,5,5-tetramethyl-[1,3,2] dioxaborolan-2-yl)-pyridin-3-ylamine
分子式: C12H19BN2O3
分子量: 250.1

名称と別名

893440-50-12-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amineDTXSID90732383RefChem:262605DTXCID70683127811-804-35-Amino-6-methoxypyridine-3-boronic acid pinacol esterMFCD129234273-Amino-2-methoxypyridine-5-boronic acid pinacol ester2-Methoxy-3-aminopyridine-5-boronic acid pinacol esterdioxaborolan-2-yl)-pyridin-3-ylamine2-Methoxy-5-(4,4,5,5-tetramethyl-[1,3,2]

名称をさらに表示

3-アミノ-2-メトキシ-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-(5-アミノ-6-メトキシ-3-ピリジル)-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン3-アミノ-2-メトキシピリジン-5-ボロン酸ピナコールOmaveloxolone Impurity 33-Amino-2-methoxypyridin-5-ylboronic acid3-Amino-2-methoxypyridine-5-boronicacidpinacolester,96%3-Amino-2-methoxypyridin-5-ylboronic acid pinacol ester2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)

CS-B1261(5-amino-6-methoxypyridin-3-yl)boronic acid pinacol ester2-(5-Amino-6-methoxy-3-pyridyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane3-Amino-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine2-Methoxy-5-(4,4,5,5-tetramethyl-[1,3,2] dioxaborolan-2-yl)-pyridin-3-ylamineAM807691SCHEMBL1102925-Amino-6-methoxypyridine-3-boronicAcidPinacolEster

物性

構造計算による物性

極性表面積: 66.6 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 18
形式電荷: 0
複雑度: 296

物理化学的性質

融点: 131 · 131-133℃
沸点: 392.3 · 392.3±42.0 °C(Predicted)
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: powder to crystal
酸解離定数(Pka): 4.32 · 4.32±0.22(Predicted)
色: White to Gray to Brown
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)8-6-9(14)10(16-5)15-7-8/h6-7H,14H2,1-5H3
InChIKey: KYYKGOURQXPERA-UHFFFAOYSA-N
SMILES: C1(OC)=NC=C(B2OC(C)(C)C(C)(C)O2)C=C1N

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.