2,6-ジメトキシピリジン-3-ボロン酸

(2,6-Dimethoxypyridin-3-yl)boronic acid

HCID 2762707

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 221006-70-8
標準SMILES: COc1ccc(B(O)O)c(OC)n1
InChIKey: ADGHSWFUZUADDH-UHFFFAOYSA-N
分子式: C7H10BNO4
平均分子量: 182.97 g/mol
単同位体質量: 183.0702882

名称と識別子

優先名称: (2,6-Dimethoxypyridin-3-yl)boronic acid
IUPAC: (2,6-dimethoxy-3-pyridinyl)boronic acid
現地名: 2,6-ジメトキシピリジン-3-ボロン酸
英語名: 2,6-Dimethoxypyridine-3-boronic acid
分子式: C7H10BNO4
分子量: 182.97

名称と別名

(2,6-dimethoxypyridin-3-yl)boronic AcidRefChem:394704623-227-2221006-70-82,6-Dimethoxypyridine-3-boronic acid2,6-Dimethoxypyridin-3-ylboronic acid2,6-Dimethoxy-3-pyridineboronic acidMFCD037882392,6-Dimethoxy-3-pyridylboronic AcidSCHEMBL3214882,6-dimethoxypyridin-3-boronic acid2,6-dimethoxy-pyridin-3-boronic acid

名称をさらに表示

2,6-ジメトキシピリジン-3-ボロン酸2,6-ジメトキシ-3-ピリジルボロン酸2,6-ジメトキシ-3-ピリジンボロン酸3-Borono-2,6-dimethoxypyridine2,6-Dimethoxypyridine-3-Boroni2,6-DIMETHOXY-3-PYRIDYL BORONIC ACID2,6-DIMETHOXYPYRIDINE-5-BORONIC ACID2,6-DIMETHOXYL-5-PYRIDINEBORONIC ACID(2,6-dimethoxypyridin-3-yl)boronicaci(2,6-dimethoxy-3-pyridinyl)boronic acid

RS-1019Boronic acid, (2,6-dimethoxy-3-pyridinyl)-2,6-dimethoxy-pyridiorb2940492DTXSID30376381ADGHSWFUZUADDH-UHFFFAOYSA-NSTL555902TYD-00086

データベース識別子

CAS: 221006-70-8
PubChem CID: 2762707
DTXSID: DTXSID30376381
EC Number: 623-227-2
Nikkaji: J2.448.794F

物性

構造計算による物性

極性表面積: 71.8 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 157

物理化学的性質

融点: 128 · 128-130°C
沸点: 341.2 · 341.2±52.0 °C(Predicted)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Methanol
外見: 粉末または結晶
酸解離定数(Pka): 7.28 · 7.28±0.58(Predicted)
色: White to Almost white
BRN: 9391039 · 9391039
InChI: 1S/C7H10BNO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4,10-11H,1-2H3
InChIKey: ADGHSWFUZUADDH-UHFFFAOYSA-N
SMILES: COc1ccc(B(O)O)c(OC)n1
CAS データベース: 221006 · 221006-70-8(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 48 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 2
PRTR法: 第一種指定化学物質
hs_code: 2933399990
risk_code: 36/37/38-36/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Reactant for:Preparation of benzopyranone derivatives as positive GABAA receptor modulatorsPreparation of pyrazine derivatives as orally active corticotropin releasing factor-1 receptor antagonistsMicrowave-enhanced synthesis of trisubstituted pyridazinesPreparation of biaryl derivatives via palladium-catalyzed Suzuki-Miyaura cross-coupling reaction with aryl- or heteroaryl halidesPreparation of 3-arylpyridines via palladium-P Phos catalyzed Suzuki cross coupling