5-メチル-1H-ピラゾール-3-カルボン酸
5-メチル-1H-ピラゾール-3-カルボン酸 · 3-メチルピラゾール-5-カルボン酸 · 5‐メチル‐1H‐ピラゾール‐3‐カルボン酸 · 5-METHYLPYRAZOLE-3-CARBOXYLIC ACID · U-19425 · AS057278 · AKOS B000144 · AKOS PAO-0003
識別子と物理属性
| CAS No. | 402-61-9 |
|---|---|
| 分子式 | C5H6N2O2 |
| 平均分子量 | 126.11 g/mol |
| 単同位体質量 | 126.04292743 g/mol |
| SMILES | Cc1cc(C(=O)O)n[nH]1 |
| InChIKey | WSMQKESQZFQMFW-UHFFFAOYSA-N |
| PubChem CID | 9822 |
| ChEMBL | CHEMBL391574 |
| ChEBI | CHEBI:74739 |
| EC No. | 673-162-9 |
| DTXSID | DTXSID50193198 |
| 現地名 | 5-メチル-1H-ピラゾール-3-カルボン酸 |
化学・物理的性質
| XLogP | 0.5 |
|---|---|
| 極性表面積 | 66 |
| 水素結合供与体数 | 2 |
| 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 | 126 |
| 融点 | 241 °C |
| 沸点 | 388.8±22.0 °C(Predicted) |
| 密度 | 1.404±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | ジメチルスルホキシドに可溶。 |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 15.36±0.10(Predicted) |
| 色 | White to Yellow to Orange |
| InChI | InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9) |
| InChIKey | WSMQKESQZFQMFW-UHFFFAOYSA-N |
| SMILES | N1C(C)=CC(C(O)=O)=N1 |
| CAS データベース | 402-61-9(CAS DataBase Reference) |
化学的特性
White to light yellow solid
安全性と法規制
| GHS 分類 | WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (25%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | UQ6407500 |
| 税関コード | 29331990 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-37/39 |
| 危険等級 | IRRITANT |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
3-Methylpyrazole-5-carboxylic acid is a potent and selective D-amino acid oxidase (DAO) (also known as DAAO, DAMOX and OXDA) inhibitor that protects DAO cells from oxidative stress induced by D-Serine. 3-Methylpyrazole-5-carboxylic acid specifically prevents formalin-induced tonic pain.
一般的な説明
3-Methylpyrazole-5-carboxylic acid is a potent and selective D-amino acid oxidase (DAO) (also known as DAAO, DAMOX and OXDA) inhibitor that protects DAO cells from oxidative stress induced by D-Serine. 3-Methylpyrazole-5-carboxylic acid specifically prevents formalin-induced tonic pain.