Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Uracil
Nsc29742 · Uracil-5- · Uracil-5-D · URACIL-5-D1 · uracil · [6-2H]-Uracil · URACIL (5-D, 98%)
식별자 및 물리적 특성
| CAS No. | 24897-50-5 |
|---|---|
| 분자식 | C4H4N2O2 |
| 평균 분자량 | 112.09 g/mol |
| 단동위원소 질량 | 112.02727738 g/mol |
| SMILES | O=c1cc[nH]c(=O)[nH]1 |
| InChIKey | ISAKRJDGNUQOIC-UHFFFAOYSA-N |
| PubChem CID | 1174 |
| ChEMBL | CHEMBL566 |
| ChEBI | CHEBI:17568 |
| EC No. | 200-621-9 |
| DTXSID | DTXSID4021424 |
화학 및 물리적 성질
| XLogP | -1.1 |
|---|---|
| 극성 표면적 | 58.2 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 161 |
| LogP(분배 계수) | -1.07 |
| LogS | -1.48 |
| 용해도 | 36003.6 mg/mL |
| 녹는점 | 338330 °C |
| Caco2 Permeability | -5.37 |
| Physical Description | Solid[Merck Index] White powder[Alfa Aesar MSDS] |
| Ionization Efficiency | Positive0.682.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Dissociation Constants | 9.45 |
| Collision Cross Section | 126.98 Ų [M+H]+ [CCS Type: DTMethod: stepped-field]115 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine]112.9 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]118.5 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]113.5 Ų [M-H]-126.2 Ų [M+H]+ |
| CAS Number Unlabeled | 66-22-8 |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 82.4% (14 of 17) of all reports.WarningH315 (11.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (11.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (11.8%): 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, 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 17 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 14 of 17 reports by companies.There are 3 notifications provided by 3 of 17 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. |
|---|---|
| 규제 정보 | Status: Active Update: 31-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/198112,4(1H,3H)-Pyrimidinedione: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 2,4(1H,3H)-Pyrimidinedione: Environment tier I assessmentIMAP assessments - 2,4(1H,3H)-Pyrimidinedione: Human health tier I assessment |
| 유해성 요약 | May cause irritation[Alfa Aesar MSDS] See Uracil. |
| Hazard Classes and Categories | Skin Irrit. 2 (11.8%)Eye Irrit. 2A (11.8%)STOT SE 3 (11.8%) |
용도
용도
Uracil-d can be used to treat Hepatitis C, HSV, RSV, HCV, and as an anti-tumor agent.