3-クロロ-6-メトキシピリダジン

3-Chloro-6-methoxypyridazine

HCID 74403CAS 1722-10-7

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(Cl)nn1
InChIKey: XBJLKXOOHLLTPG-UHFFFAOYSA-N
分子式: C5H5ClN2O
平均分子量: 144.56 g/mol
単同位体質量: 144.00904046

名称と識別子

優先名称: 3-Chloro-6-methoxypyridazine
IUPAC: 3-chloro-6-methoxypyridazine
現地名: 3-クロロ-6-メトキシピリダジン
英語名: 3-Chloro-6-methoxypyridazine
分子式: C5H5ClN2O
分子量: 144.56

名称と別名

3-CHLORO-6-METHOXYPYRIDAZINE1722-10-7EINECS 217-019-7DTXSID10169213NSC 69819NSC 522667RefChem:93481DTXCID2091704217-019-7InChI=1/C5H5ClN2O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1HXBJLKXOOHLLTPG-UHFFFAOYSA-NPyridazine, 3-chloro-6-methoxy-

名称をさらに表示

3-メトキシ-6-クロロピリダジン6-クロロ-3-メトキシピリダジン3-クロロ-6-メトキシピリダジン3-クロロ-6-メトキシピリダジン塩化物TIMTEC-BB SBB004124SPECS AC-907/250140543-Chloro-6-methoxypyrazine3-Chloro-6-methoxy-1,2-diazine

3-chloro-6-methoxy-pyridazineMFCD000064673-methoxy-6-chloropyridazine4NE4MDH8HE6-chloro-3-methoxypyridazine6-chloropyridazin-3-yl methyl etherNSC-69819STK506190

データベース識別子

CAS: 1722-10-7
PubChem CID: 74403
DTXSID: DTXSID10169213
UNII: 4NE4MDH8HE
EC Number: 217-019-7
Nikkaji: J101.371H

物性

構造計算による物性

XLogP: 0.9
極性表面積: 35 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 91

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP0.89

物理化学的性質

融点: 84 · 84-85 °C(lit.)
沸点: 285 ℃ · 285℃
比重(密度): 1.292 · 1.292
闪点: 126 ℃ · 126℃
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 0.74 · 0.74±0.10(Predicted)
色: White to Almost white
BRN: 118854 · 118854
InChI: InChI=1S/C5H5ClN2O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3
InChIKey: XBJLKXOOHLLTPG-UHFFFAOYSA-N
SMILES: C1(Cl)=NN=C(OC)C=C1
CAS データベース: 1722 · 1722-10-7(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 46 reports by companies from 6 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: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3-Chloro-6-methoxypyridazine was used in the preparation of number of α-aryl-α-(pyridazin-3-yl)-acetonitriles.

一般的な説明3-Chloro-6-methoxypyridazine undergoes regioselective metallation using various lithium alkylamides, temperatures and solvents (THF and ether). It was lithiated using lithium 2,2,6,6-tetramethylpiperidide during the synthesis of minaprine.