6-メチルピリダジン-3(2H)-オン

6-methylpyridazin-3(2H)-one

HCID 83346CAS 13327-27-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(=O)[nH]n1
InChIKey: QZWIXLPWMGHDDD-UHFFFAOYSA-N
分子式: C5H6N2O
平均分子量: 110.11 g/mol
単同位体質量: 110.04801281

概要

6-Methylpyridazin-3(2H)-one is a member of pyridazines.

名称と識別子

優先名称: 6-methylpyridazin-3(2H)-one
IUPAC: 3-methyl-1H-pyridazin-6-one
現地名: 6-メチルピリダジン-3(2H)-オン
英語名: 6-Methylpyridazin-3(2H)-one
分子式: C5H6N2O
分子量: 110.11

名称と別名

13327-27-06-Methylpyridazin-3(2H)-one6-Methyl-3(2H)-pyridazinone3-methyl-1H-pyridazin-6-oneEINECS 236-367-0NSC 17180DTXSID60158036NSC 10841RefChem:544026DTXCID6080527236-367-0811-668-5

名称をさらに表示

6-メチルピリダジン-3(2H)-オン6-メチル-2,3-ジヒドロピリダジン-3-オン6-メチル-3(2H)-ピリダジノン6-メチルピリダジン-3-オール3-ヒドロキシ-6-メチルピリダジン3‐ヒドロキシ‐6‐メチルピリダジン6-メチルピリダジン-3[2H]-オン6Me3OxoPyridazSPECS AC-907/250053706-Methyl-3-pyridazone3-pyridazinol, 6-methyl-6-METHYLPYRIDAZIN-3[2H]-ONE

6-methylpyridazin-3-ol6-Methyl-2H-pyridazin-3-one6-Methyl-3-pyridazinone3(2H)-Pyridazinone, 6-methyl-6-methyl-2,3-dihydropyridazin-3-one3-Hydroxy-6-methylpyridazineMFCD000397206-METHYLPYRIDAZIN-3-ONE

データベース識別子

CAS: 13327-27-0
PubChem CID: 83346
DTXSID: DTXSID60158036
ChEBI: CHEBI:195175
EC Number: 236-367-0
Nikkaji: J110.393H

物性

構造計算による物性

XLogP: -0.4
極性表面積: 41.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 169

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 143 · 143-145°C
比重(密度): 1.22 · 1.22±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 11.51 · 11.51±0.40(Predicted)
外見: powder to crystal
色: Light yellow to Amber to Dark green
BRN: 109928 · 109928
InChI: InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
InChIKey: QZWIXLPWMGHDDD-UHFFFAOYSA-N
SMILES: C1(=O)NN=C(C)C=C1
CAS データベース: 13327 · 13327-27-0(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 6 reports by companies from 3 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: WGK 3
hs_code: 29339900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 22-24/25-37-26
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用6-Methylpyridazin-3(2H)-one is a lignin-based dye used on wool. It is also used as a reactant for the synthesis of C-(1-aryl-cyclohexyl)-methylamine derivatives as selective, orally available inhibitors of dipeptidyl peptidase IV, imidazopyridazinone derivatives as PDE7 inhibitors and pyridazinone derivatives with an arylpiperazinylalkyl chain as a potentent, orally active, antinociceptive agent.