6-メトキシピリダジン-3-アミン

6-Methoxypyridazin-3-amine

HCID 81673CAS 7252-84-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(N)nn1
InChIKey: YPWBPONDYDVMLX-UHFFFAOYSA-N
分子式: C5H7N3O
平均分子量: 125.13 g/mol
単同位体質量: 125.05891186

名称と識別子

優先名称: 6-Methoxypyridazin-3-amine
IUPAC: 6-methoxypyridazin-3-amine
現地名: 6-メトキシピリダジン-3-アミン
英語名: 3-Amino-6-methoxypyridazine
分子式: C5H7N3O
分子量: 125.13

名称と別名

6-Methoxypyridazin-3-amine3-Pyridazinamine, 6-methoxy-6-methoxy-3-pyridazinamineN3H9A46C5HNSC-73703DTXSID002228463-METHOXY-6-AMINOPYRIDAZINEEINECS 230-670-1NSC 73703PYRIDAZINE, 3-AMINO-6-METHOXY-RefChem:543726DTXCID30145337

名称をさらに表示

6-メトキシ-3-ピリダジンアミン6-メトキシピリダジン-3-アミン3-アミノ-6-メトキシピリダジン6-Amino-3-methoxypyridazineEOS-62222Netarsudil Impurity 12

230-670-13-Amino-6-methoxypyridazine7252-84-8MFCD01646127NSC737036-METHOXY-PYRIDAZIN-3-YLAMINEPB232433-Pyridazinamine,6-methoxy-

データベース識別子

CAS: 7252-84-8
PubChem CID: 81673
DTXSID: DTXSID00222846
UNII: N3H9A46C5H
EC Number: 230-670-1
Nikkaji: J212.265K

物性

構造計算による物性

XLogP: -0.4
極性表面積: 61 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 88

物理化学的性質

融点: 108 · 108-109℃
沸点: 353.5 · 353.5±22.0 °C(Predicted)
比重(密度): 1.224 · 1.224
貯蔵温度: 2 · 2-8°C(protect from light)
外見: Solid
酸解離定数(Pka): 5.84 · 5.84±0.10(Predicted)
InChI: InChI=1S/C5H7N3O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)
InChIKey: YPWBPONDYDVMLX-UHFFFAOYSA-N
SMILES: C1(N)=NN=C(OC)C=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (40%): 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)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (40%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2933998090
risk_code: 22
hazard_code: Xi,Xn

化学と産業

応用分野 · 2 件

説明3-amino-6-methoxypyridazine: a critical pharmaceutical intermediate.It can be used for pyridopyrimidine compounds with remarkable biological activity or medicines, such as the anticancer drug Ruugeli, which can be used for treating indications such as pain caused by endometriosis, uterine fibroids and advanced prostate cancer. At present, many reports on the preparation method of the compound exist, and various process impurities such as 3-amino-6-chloropyridazine, 3-amino-6-hydroxypyridazine, 3-chloro-6-hydroxypyridazine, 3-dichloropyridazine, 3, 6-dimethoxypyridazine, 3-amino-6-methoxypyridazine, 3-aminopyridazine and the like are often introduced in the process of the conventional synthesis process.

使用3-Amino-6-methoxypyridazine is an organic reagent that can be used as a key intermediate in the preparation of Relugoli.