CAS 943153-22-8 (5-Chloro-2-methoxypyridin-3-yl)boronic acid (HCID 44754881)

基本情報

CAS: 943153-22-8
標準SMILES: COc1ncc(Cl)cc1B(O)O
InChIKey: BZJQXIUWWLFBJS-UHFFFAOYSA-N
分子式: C6H7BClNO3
平均分子量: 187.39 g/mol
単同位体質量: 187.0207509

名称と識別子

優先名称: (5-Chloro-2-methoxypyridin-3-yl)boronic acid
IUPAC: (5-chloro-2-methoxy-3-pyridinyl)boronic acid
英語名: 5-Chloro-2-methoxypyridine-3-boronic acid
分子式: C6H7BClNO3
分子量: 187.39

名称と別名

943153-22-8(5-Chloro-2-methoxypyridin-3-yl)boronic acidDTXSID20660569RefChem:209418DTXCID60611318825-252-65-CHLORO-2-METHOXYPYRIDINE-3-BORONIC ACIDMFCD041145795-chloro-2-methoxypyridin-3-yl-3-boronic acid5-chloro-2-methoxy-pyridine-3-boronic acid5-chloro-2-methoxypyridin-3-ylboronic acidSCHEMBL321726

名称をさらに表示

(5-Chloro-2-methoxypyridin-3-yl)boronicaciBoronic acid, B-(5-chloro-2-methoxy-3-pyridinyl)-5-Chloro-2-methoxypyridine-3-boronic acid（contains varying amounts of Anhydride）

AB18596AC-33496AS-55769SY066583CS-0042538EN300-212558Z1198164292(5-Chloro-2-Methoxypyridin-3-Yl)BoronicAcid

データベース識別子

CAS: 943153-22-8
PubChem CID: 44754881
DTXSID: DTXSID20660569
EC Number: 825-252-6

物性

構造計算による物性

極性表面積: 62.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 148 · 148-152°C
沸点: 353.1 · 353.1±52.0 °C(Predicted)
比重(密度): 1.4 · 1.40±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 5.93 · 5.93±0.58(Predicted)
InChI: InChI=1S/C6H7BClNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3,10-11H,1H3
InChIKey: BZJQXIUWWLFBJS-UHFFFAOYSA-N
SMILES: B(C1=CC(Cl)=CN=C1OC)(O)O

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2933399990

化学と産業

応用分野

使用5-Chloro-2-methoxypyridine-3-boronic Acid is a useful research chemical compound used in the preparation of triazine derivatives as inhibitors of phosphodiesterases for treating CNS disorders, metabolic disorders, and other diseases.