1,3-디메틸바르비투르산
1,3-디메틸바르비투르산 · 1,3-DIMETHYLPYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE · Dimethylbarbituric acid · 1,3-Dimethylbarbituric · N,N'-Dimethylbarbituric acid · 1,3-Dimethylhexahydropyrimidine-2,4,6-trione · 1,3-DiMethyl- · 1,3-DIMETHYL-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE
식별자 및 물리적 특성
| CAS No. | 769-42-6 |
|---|---|
| 분자식 | C6H8N2O3 |
| 평균 분자량 | 156.14 g/mol |
| 단동위원소 질량 | 156.05349212 g/mol |
| SMILES | CN1C(=O)CC(=O)N(C)C1=O |
| InChIKey | VVSASNKOFCZVES-UHFFFAOYSA-N |
| PubChem CID | 69860 |
| EC No. | 212-211-7 |
| DTXSID | DTXSID0061115 |
| 현지명 | 1,3-디메틸바르비투르산 |
화학 및 물리적 성질
| XLogP | -0.8 |
|---|---|
| 극성 표면적 | 57.7 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 214 |
| 의약품 | DEA NFLIS-Drug Category -> Depressants and Tranquilizers |
| 녹는점 | 121-123 °C (lit.) 121-123 °C |
| 끓는 점 | 228.1±23.0 °C(Predicted) |
| 밀도 | 1.322±0.06 g/cm3(Predicted) |
| 저장 조건 | -20°C Freezer |
| 용해도 | 뜨거운 물: 용해성0.5g/10mL, 투명, 무색 내지 희미한 노란색 |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | pK1:4.68(+1) (25°C) |
| 색상 | 화이트/크림/옅은 노란색 |
| pH | 2.5 (20°C, 100g/L in H2O, slurry) |
| 용해도 | 물에 용해됩니다. |
| BRN | 139810 |
| InChI | 1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3 |
| InChIKey | VVSASNKOFCZVES-UHFFFAOYSA-N |
| SMILES | CN1C(=O)CC(=O)N(C)C1=O |
| NIST | 1,3-Dimethylbarbituric acid(769-42-6) |
| EPA | 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl- (769-42-6) |
화학적 성질
Yellow or brownish powder
안전 및 규제
| GHS 분류 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 22-41 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36/39 |
| 위험 등급 | Acute Tox. 4 OralEye Dam. 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
1,3-Dimethylbarbituric acid is used as a catalyst in the Knoevenagel condensation of a series of aromatic aldehydes. It is also used in the synthesis of 5-aryl-6-(alkyl- or aryl-amino)-1,3-dimethylfuro [2,3-d]pyrimidine derivatives and enantioselective synthesis of isochromene pyrimidinedione derivatives.
일반 설명
1,3-Dimethylbarbituric acid (1,3-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione) is an active methylene compound. It undergoes hollow Pd6 water-soluble cage, [{(tmen)Pd}6(timb)4](NO3)12 (tmen= N,N,N′,N′-tetramethylethylenediamine, timb=1,3,5-tris(1-imidazolyl)benzene)-catalyzed Knoevenagel condensation reaction with pyrene-1-carboxaldehyde. It undergoes self-sorted Pd7 molecular boat having an internal nanocavity (catalyst)-assisted Knoevenagel condensation reaction with various aromatic aldehydes. It has been synthesized by reacting 1,3-dimethylurea, malonic acid and acetic anhydride in acetic acid. It is widely used for the synthesis of various synthetic intermediates and heterocyclic compounds.