Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
5-아미노-4-카르베톡시-1-페닐피라졸
5-아미노-4-카르베톡시-1-페닐피라졸 · ETHYL 5-AMINO-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE · AKOS 231-01 · AKOS B000506 · AKOS NCG-0076 · BUTTPARK 19\09-73 · AKOS BBS-00002940 · 5-AMno-4-carbethoxy-1-phenylpyrazole
식별자 및 물리적 특성
| CAS No. | 16078-71-0 |
|---|---|
| 분자식 | C12H13N3O2 |
| 평균 분자량 | 231.25 g/mol |
| 단동위원소 질량 | 231.10077667 g/mol |
| SMILES | CCOC(=O)c1cnn(-c2ccccc2)c1N |
| InChIKey | AYJIUOZKKTUKKD-UHFFFAOYSA-N |
| PubChem CID | 85270 |
| ChEMBL | CHEMBL1418139 |
| EC No. | 240-224-8 |
| DTXSID | DTXSID5073406 |
| 현지명 | 5-아미노-4-카르베톡시-1-페닐피라졸 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 70.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 266 |
| 녹는점 | 98-100 °C (lit.) |
| 끓는 점 | 373.33°C (rough estimate) |
| 밀도 | 1.1818 (rough estimate) |
| 굴절률 | 1.5290 (estimate) |
| 저장 조건 | under inert gas (nitrogen or Argon) at 2–8 °C |
| 용해도 | 메탄올: 용해성25mg/mL, 투명, 무색 |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 0.55±0.10(Predicted) |
| 색상 | White to Light yellow to Light orange |
| BRN | 211079 |
| InChI | InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3 |
| InChIKey | AYJIUOZKKTUKKD-UHFFFAOYSA-N |
| SMILES | N1(C2=CC=CC=C2)C(N)=C(C(OCC)=O)C=N1 |
| NIST | Ethyl 3-amino-2-phenylpyrazole-4-carboxylate(16078-71-0) |
| EPA | 1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester (16078-71-0) |
화학적 성질
white to light yellow crystalline flakes
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | UQ6392025 |
| 관세 코드 | 29331990 |
| 위험 문구(R) | 36/37/38-22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-37/39-36/37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate may be used as internal standard for the GC-MS determination of etomidate [ethyl-1-(1-phenylethyl)-1H-imidazole-5-carboxylate] in mouse brain tissue.
일반 설명
Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate is a heterocyclic building block.