基本情報
- CAS
7554-65-6- 標準SMILES
Cc1cn[nH]c1- InChIKey
RIKMMFOAQPJVMX-UHFFFAOYSA-N- 分子式
- C4H6N2
- 平均分子量
- 82.1 g/mol
- 単同位体質量
- 82.0530982
名称と識別子
- 優先名称
- 4-Methylpyrazole
- IUPAC
- 4-methyl-1H-pyrazole
- 現地名
- 4-メチルピラゾール
- 英語名
- 4-Methylpyrazole
- 分子式
- C4H6N2
- 分子量
- 82.1
名称と別名
名称をさらに表示
データベース識別子
- CAS
7554-65-6- PubChem CID
- 3406
- DTXSID
DTXSID3040649- ChEMBL
CHEMBL1308- ChEBI
CHEBI:5141- UNII
- 83LCM6L2BY
- EC Number
- 231-445-0
- Nikkaji
- J35.396E
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 28.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 44
物理化学的性質
- 融点
- 13 °C · 13°C
- 沸点
- 99 · 99-100 °C6 mm Hg(lit.)
- 比重(密度)
- 0.993 g/mL · 0.993 g/mL at 25 °C(lit.)
- 蒸気圧
- 7.136 · 7.136-87.85Pa at 20-50℃
- 屈折率
- 20 · n20/D 1.495(lit.)
- 闪点
- 205 °F · 205 °F
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- 溶ける
- 酸解離定数(Pka)
- 14.95 · 14.95±0.50(Predicted)
- 外見
- 融解後の液体
- 色
- 無色透明~黄色
- 比重
- 0.993 · 0.993
- 水溶解度
- 溶ける
- Merck
- 14 · 14,4226
- BRN
- 105204 · 105204
- InChI
- 1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
- InChIKey
- RIKMMFOAQPJVMX-UHFFFAOYSA-N
- SMILES
- Cc1cn[nH]c1
- LogP
- 1.097 · 1.097 (est)
- CAS データベース
- 7554 · 7554-65-6(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-methylpyrazole(7554-65-6)
化学的性質
化学的特性clear colourless to yellowish liquid after melting
安全と法規制
安全データ
- F
- 10-23
- wgk
- 3
- rtecs
- UQ7350000
- ridadr
- 2810
- 毒性
- LD50 (7 days) in mice, rats (mmol/kg): 3.8, 3.8 i.v.; 7.8, 6.5 orally (Magnusson)
- hs_code
- 29331990
- risk_code
- 22-36/37/38
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 26-36-24/25
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
応用分野
用途有機合成原料。
説明Fomepizole is the first drug indicated as an antidote for ethylene glycol poisoning (it has also shown promise as a treatment for methanol poisoning). Fomepizole is 4-methyl-1H-pyrazole active as a synthetic alcohol dehydrogenase inhibitor, blocking the formation of toxic ethylene glycol metabolites which are responsible for a severe metabolic acidosis and renal failure. In limited human studies, it reversed the toxicity of potentially lethal doses of ethylene glycol. The main urinary metabolite has been reported to be 4-carboxypyrazole by oxidation of the methyl group. Compared with the current treatment (ethanol), the duration of action is longer and the safety is improved, with no toxic effects reported.
使用Fomepizole (4-Methylpyrazole) can be used as: A reactant to prepare 4-methyl-1-phenyl-1H-pyrazole by reacting with bromobenzene via N-arylation using a copper catalyst. A starting material for the synthesis of 4-methyl-3(5)-nitropyrazole by nitration. A ligand in the preparation of gallium(III) complex of 4-methylpyrazole as potential antitumor and antiviral agent.
一般的な説明4-Methylpyrazole inhibits CYP2E1 activity. It also acts as alcohol dehydrogenase inhibitor.
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
補足説明
定義ChEBI: A member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4.
関連反応
化合物ノート
読み込み中…