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5-メチル-1H-ピラゾール-3-カルボン酸エチル
5-メチル-1H-ピラゾール-3-カルボン酸エチル · 3-メチルピラゾール-5-カルボン酸エチル · 3-メチル-1H-ピラゾール-5-カルボン酸エチル · 3‐メチル‐1H‐ピラゾール‐5‐カルボン酸エチル · 3-メチル-5-ピラゾールカルボン酸エチル · 5-メチル-2H-ピラゾール-3-カルボン酸エチルエステル · エチル 3-メチルピラゾール-5-カルボキシラート · エチル 5-メチル-1H-ピラゾール-3-カルボキシラート
識別子と物理属性
| CAS No. | 4027-57-0 |
|---|---|
| 分子式 | C7H10N2O2 |
| 平均分子量 | 154.17 g/mol |
| 単同位体質量 | 154.07422757 g/mol |
| SMILES | CCOC(=O)c1cc(C)[nH]n1 |
| InChIKey | BOTXQJAHRCGJEG-UHFFFAOYSA-N |
| PubChem CID | 77645 |
| ChEMBL | CHEMBL4635398 |
| EC No. | 223-702-0 |
| DTXSID | DTXSID50193259 |
| 現地名 | 5-メチル-1H-ピラゾール-3-カルボン酸エチル |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 極性表面積 | 55 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 3 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 149 |
| 融点 | 80-84 °C (lit.) |
| 沸点 | 299.1±20.0 °C(Predicted) |
| 密度 | 1.171±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 11.60±0.10(Predicted) |
| 色 | White to Light yellow |
| BRN | 4192 |
| InChI | InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9) |
| InChIKey | BOTXQJAHRCGJEG-UHFFFAOYSA-N |
| SMILES | N1C(C)=CC(C(OCC)=O)=N1 |
| CAS データベース | 4027-57-0(CAS DataBase Reference) |
| NISTの化学物質情報 | 3(5)-methyl-5(3)-ethoxycarbonylpyrazole(4027-57-0) |
化学的特性
White to yellow solid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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.Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (25%)Skin Irrit. 2 (75%)Eye Irrit. 2A (75%)STOT SE 3 (75%) |
| 水環境危害等級（WGK） | 3 |
| 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 |
用途
用途
有機合成原料。
使用
Ethyl 3-Methyl-5-pyrazolecarboxylate is a useful synthetic intermediate. It is used to prepare tetrahydroisoquinoline amide substituted Ph pyrazoles as selective Bcl-2 inhibitors. It is also studies as a hypolipidemic agent.
一般的な説明
Ethyl 3-methylpyrazole-5-carboxylate can be prepared by reacting ethyl acetylpyruvate and hydrazine.