5-イソプロピル-2-メトキシフェニルボロン酸

5-Isopropyl-2-methoxyphenylboronic acid

HCID 4589190

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 216393-63-4
標準SMILES: COc1ccc(C(C)C)cc1B(O)O
InChIKey: UTKAEAGLVJFBMK-UHFFFAOYSA-N
分子式: C10H15BO3
平均分子量: 194.04 g/mol
単同位体質量: 194.11142474

名称と識別子

優先名称: 5-Isopropyl-2-methoxyphenylboronic acid
IUPAC: (2-methoxy-5-propan-2-ylphenyl)boronic acid
現地名: 5-イソプロピル-2-メトキシフェニルボロン酸
英語名: 5-Isopropyl-2-methoxybenzeneboronic acid
分子式: C10H15BO3
分子量: 194.04

名称と別名

216393-63-45-Isopropyl-2-methoxyphenylboronic acidDTXSID40404609RefChem:303586DTXCID20355463(5-Isopropyl-2-methoxyphenyl)boronic acid5-ISOPROPYL-2-METHOXYBENZENEBORONIC ACID(2-methoxy-5-propan-2-ylphenyl)boronic acidMFCD01318154[2-METHOXY-5-(PROPAN-2-YL)PHENYL]BORONIC ACID(5-isopropyl-2-methoxy-phenyl)boronic acidBoronic acid, [2-methoxy-5-(1-methylethyl)phenyl]-

名称をさらに表示

5-イソプロピル-2-メトキシフェニルボロン酸5-イソプロピル-2-メトキシベンゼンボロン酸, 98+%AKOS BRN-0316RARECHEM AH PB 00832-Methoxy-5-isopropylphenylboronic acid5-ISOPROPYL-2-METHOXYBENZENEBORONIC ACID, 98+%[2-Methoxy-5-(1-methylethyl)phenyl]boronic acidBoronic acid, B-[2-methoxy-5-(1-methylethyl)phenyl]-(5-Isopropyl-2-methoxyphenyl)boronic acid - [K90173]

SCHEMBL130864SCHEMBL30581674UTKAEAGLVJFBMK-UHFFFAOYSA-NBoronic acid, [2-methoxy-5-(1-AKOS004116436AB086542-methoxy-5-isopropylphenyl boronic acid5-isopropyl-2-methoxy-phenylboronic acid

データベース識別子

CAS: 216393-63-4
PubChem CID: 4589190
DTXSID: DTXSID40404609
EC Number: 681-890-3

物性

構造計算による物性

極性表面積: 49.7 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 173

物理化学的性質

融点: 84 · 84-88 °C
沸点: 350 · 350.0±52.0 °C(Predicted)
比重(密度): 1.08 · 1.08±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 8.6 · 8.60±0.58(Predicted)
BRN: 9193266 · 9193266
InChI: 1S/C10H15BO3/c1-7(2)8-4-5-10(14-3)9(6-8)11(12)13/h4-7,12-13H,1-3H3
InChIKey: UTKAEAGLVJFBMK-UHFFFAOYSA-N
SMILES: COc1ccc(cc1B(O)O)C(C)C
CAS データベース: 216393 · 216393-63-4(CAS DataBase Reference)

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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

安全データ

wgk: 3
hs_code: 2931900090
risk_code: 36/37/38
safety_code: 26-36
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 2 件

使用5-Isopropyl-2-Methoxybenzeneboronic acid can be used as reactant involved in the synthesis of many biologically active molecules including Oxazolidinones for use as cholesteryl ester transfer protein inhibitors for atherosclerosis treatment; Selective quinazolinyl-phenol inhibitors of CHK1 as antitumor and radioprotectants; Biaryl-containing carbamates as CETP inhibitors and α -Sulfone hydroxamates as MMP inhibitors5Reactant involved in Suzuki-Miyaura cross coupling with 2-nitroarenediazonium tetrafluoroborate for synthesis of 2-nitrobiphenyls.

一般的な説明May contain varying amounts of anhydride