1,3-디메틸우라실
1,3-다이메틸우라실 · 1,3-디메틸우라실 · 1,3-DIMETHYLPYRIMIDINE-2,4(1H,3H)-DIONE · 1,3-dimethylpyrimidine-2,4-dione · 1,3-DIMETHYL-1H-PYRIMIDINE-2,4-DIONE · AKOS BBS-00004678 · 1,3-DIMETHYLURACIL · N,N'-Dimethyluracil
식별자 및 물리적 특성
| CAS No. | 874-14-6 |
|---|---|
| 분자식 | C6H8N2O2 |
| 평균 분자량 | 140.14 g/mol |
| 단동위원소 질량 | 140.0585775 g/mol |
| SMILES | Cn1ccc(=O)n(C)c1=O |
| InChIKey | JSDBKAHWADVXFU-UHFFFAOYSA-N |
| PubChem CID | 70122 |
| ChEMBL | CHEMBL11470 |
| ChEBI | CHEBI:74763 |
| EC No. | 212-856-4 |
| DTXSID | DTXSID0061244 |
| 현지명 | 1,3-디메틸우라실 |
화학 및 물리적 성질
| XLogP | -0.5 |
|---|---|
| 극성 표면적 | 40.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 210 |
| SpringerMaterials Properties | Fusion temperature |
| LogP(분배 계수) | -0.54 |
| 녹는점 | 120 °C119-122 °C (lit.) |
| Physical Description | Solid |
| 끓는 점 | 256.63°C (rough estimate) |
| 밀도 | 1.2850 (rough estimate) |
| 굴절률 | 1.5010 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | -2.04±0.20(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| 용해도 | 거의 투명함 |
| BRN | 124074 |
| InChI | InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3 |
| InChIKey | JSDBKAHWADVXFU-UHFFFAOYSA-N |
| SMILES | C1(=O)N(C)C=CC(=O)N1C |
| NIST | 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-(874-14-6) |
| EPA | 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl- (874-14-6) |
화학적 성질
white to light yellow needles
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.WarningH315 (40%): Causes skin irritation [Warning Skin corrosion/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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29512 |
| Hazard Classes and Categories | Skin Irrit. 2 (40%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29335990 |
| 위험 문구(R) | 36-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 22-24/25-39-26-36/37 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
1,3-Dimethyluracil is suitable reagent used to investigate the steady-state absorption and fluorescence spectra of uracil derivatives. It may be used in the preparation of 2,6-dihydroxynicotinamide.
일반 설명
1,3-Dimethyluracil is a pyrimidine derivative. Stability of the C6-centered carbanions derived from 1,3-dimethyluracil has been investigated in the gas phase and in DMSO and water solutions. The excited state structural dynamics of 1,3-dimethyluracil (DMU) in water and acetonitrile has been studied by resonance Raman spectroscopy. Crystal structure of 1,3-dimethyluracil has been reported. Ultraviolet irradiation of aqueous 1,3-dimethyluracil results in hydration of the 5:6 double bond of the uracil ring to form 1,3-dimethyl-6-oxy-hydrouracil.