4,6-Dimethylpyrimidin-2-ol
4,6-DIMETHYLPYRIMIDIN-2-OL · 2-HYDROXY-4,6-DIMETHYLPYRIMIDINE · 4,6-Dimethyl-2-pyrimidone · 4,6-dimethyl-1,2-dihydro-2-pyrimidone · TIMTEC-BB SBB004271 · 4,6-Dimethyl-2-pyrimidol · 4,6-DIMETHYL-2-PYRIMIDINOL · 4,6-Dimethyl-2-pyrimidinone
식별자 및 물리적 특성
| CAS No. | 108-79-2 |
|---|---|
| 분자식 | C6H8N2O |
| 평균 분자량 | 124.143 g/mol |
| 단동위원소 질량 | 124.06366288 g/mol |
| SMILES | Cc1cc(C)[nH]c(=O)n1 |
| InChIKey | WHEQVHAIRSPYDK-UHFFFAOYSA-N |
| PubChem CID | 9508 |
| ChEMBL | CHEMBL3706457 |
| EC No. | 203-617-5 |
| DTXSID | DTXSID5043762 |
화학 및 물리적 성질
| XLogP | 0 |
|---|---|
| 극성 표면적 | 41.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 203 |
| 녹는점 | 201-205 °C |
| 끓는 점 | 230.92°C (rough estimate) |
| 밀도 | 1.1683 (rough estimate) |
| 굴절률 | 1.5378 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 10.34±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 황백색에서 연한 노란색 |
| NIST | 4,6-Dimethyl-2-pyrimidinol(108-79-2) |
| EPA | 2(1H)-Pyrimidinone, 4,6-dimethyl- (108-79-2) |
화학적 성질
Off-white, light yellow to pink crystalline powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.WarningH315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (66.7%): 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 6 reports by companies from 3 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 6 reports by companies.There are 2 notifications provided by 5 of 6 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 | Chemical: 2(1H)-Pyrimidinone, 4,6-dimethyl-Regulation (EC) No 1831/2003 (amended) |
| 기타 안전 정보 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (83.3%)Eye Irrit. 2 (83.3%) |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29335990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25-45-37-28 |
| 위험 등급 | IRRITANT |
용도
개요
4,6-Dimethyl-2-hydroxypyrimidine (4,6-DHP) is a synthetic pyrimidine analogue classified as a functional nutritional compound[6]. The hydrochloride salt serves as a precursor for synthesizing 4,6-dimethyl-2-chloropyrimidine via reaction with phosphorus oxychloride[4]. It acts as a ligand in coordination chemistry, reacting with copper(II) perchlorate in aqueous ammonia to form [(NH3)2Cu(dmpymo)](ClO4)·2H2O, and with palladium complexes to yield [(dach)Pd(2-dmpymo)]4(NO3)4[5][7].
용도
4,6-Dimethyl-2-hydroxypyrimidine is a component of Nicarbazine (N394530), a coccidiostat, which is an antiprotozoal agent that acts upon Coccidia parasites.