Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
에틸3-메틸-1H-피라졸-5-카르복실레이트
에틸3-메틸-1H-피라졸-5-카르복실레이트 · 1H-Pyrazole-3-carboxylic acid, 5-methyl-, ethyl ester · 5-Methyl-1H-pyrazole-3-carboxylic acid ethyl ester · AKOS PAO-0427 · BUTTPARK 29\06-79 · 3-methylpyrazole-5-ethyl formate · 3-Ethoxycarbonyl-5-methylpyrazole · ETHYL 3-METHYLPYRAZOLE-5-CARBOXYLATE
식별자 및 물리적 특성
| CAS No. | 4027-57-0 |
|---|---|
| 분자식 | C7H10N2O2 |
| 평균 분자량 | 154.17 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 에틸3-메틸-1H-피라졸-5-카르복실레이트 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 55 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 149 |
| 녹는점 | 80-84 °C (lit.) |
| 끓는 점 | 299.1±20.0 °C(Predicted) |
| 밀도 | 1.171±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 11.60±0.10(Predicted) |
| 색상 | 흰색에서 밝은 노란색 |
| 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 |
| NIST | 3(5)-methyl-5(3)-ethoxycarbonylpyrazole(4027-57-0) |
화학적 성질
White to yellow solid
안전 및 규제
| GHS 분류 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29331990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | IRRITANT |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
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.
일반 설명
Ethyl 3-methylpyrazole-5-carboxylate can be prepared by reacting ethyl acetylpyruvate and hydrazine.