Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
메틸3-아미노-5,6-디클로로-2-피라진카르복실레이트
메틸3-아미노-5,6-디클로로-2-피라진카르복실레이트 · METHYL 3-AMINO-5,6-DICHLOROPYRAZINE-2-CARBOXYLATE · SKL299 · TIMTEC-BB SBB003342 · METHYL 3-AMINO-5 6-DICHLORO-2-PYRAZINE-& · methyl 6-amino-2,3-dichloropyrazine-5-carboxylate · methyl 3-amino-5,6-dichloro-2-pyrazine-carboxylat · Methyl 3-amino-5,6-dichloro-2-pyrazinecarboxylate
식별자 및 물리적 특성
| CAS No. | 1458-18-0 |
|---|---|
| 분자식 | C6H5Cl2N3O2 |
| 평균 분자량 | 222.03 g/mol |
| 단동위원소 질량 | 220.9758818 g/mol |
| SMILES | COC(=O)c1nc(Cl)c(Cl)nc1N |
| InChIKey | USYMCUGEGUFUBI-UHFFFAOYSA-N |
| PubChem CID | 73828 |
| ChEMBL | CHEMBL3184300 |
| EC No. | 215-947-7 |
| DTXSID | DTXSID8057645 |
| 현지명 | 메틸3-아미노-5,6-디클로로-2-피라진카르복실레이트 |
화학 및 물리적 성질
| XLogP | 2.1 |
|---|---|
| 극성 표면적 | 78.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 204 |
| 녹는점 | 227-230 °C |
| 끓는 점 | 357.3±37.0 °C(Predicted) |
| 밀도 | 1.586 |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 디클로로메탄(약간 용해됨), DMSO(약간 용해됨) |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | -2.74±0.10(Predicted) |
| 색상 | 연한 갈색~적갈색 |
| 주요 응용 | 진단 검사 제조혈액학조직학 |
| InChI | InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11) |
| InChIKey | USYMCUGEGUFUBI-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)=NC(Cl)=C(Cl)N=C1N |
| LogP(분배 계수) | 1.9-2.2 at 35℃ |
화학적 성질
light brown to red-brown powder
안전 및 규제
| GHS 분류 | WarningH315 (91.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (91.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (81.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (91.8%): 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, P317, 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 49 reports by companies from 6 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. |
|---|---|
| 규제 정보 | Status: Active Update: 10-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22883Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (91.8%)Eye Irrit. 2 (91.8%)Acute Tox. 4 (81.6%)STOT SE 3 (91.8%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29339980 |
| 위험 문구(R) | 36/37/38-20/22-20 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 36/37/39-26-22-45 |
| 위험 참고 사항 | Harmful |
| 위험 등급 | Acute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |