5,6-Diamino-1,3-dimethyluracil
5,6-DIAMINO-1,3-DIMETHYLPYRIMIDINE-2,4(1H,3H)-DIONE · NSC 15493 · 2,4(1H,3H) · Doxofylline Impurity 19 · Theophylline Impurities 1 · 5,6-Diamino-1,3-dimethylurea · 4,5-DIAMINO-1,3-DIMETHYLURACIL · 1,3-DIMETHYL-5,6-DIAMINOURACIL
식별자 및 물리적 특성
| CAS No. | 5440-00-6 |
|---|---|
| 분자식 | C6H10N4O2 |
| 평균 분자량 | 170.17 g/mol |
| 단동위원소 질량 | 170.08037557 g/mol |
| SMILES | Cn1c(N)c(N)c(=O)n(C)c1=O |
| InChIKey | BGQNOPFTJROKJE-UHFFFAOYSA-N |
| PubChem CID | 79501 |
| EC No. | 226-621-9 |
| DTXSID | DTXSID8063886 |
화학 및 물리적 성질
| XLogP | -0.5 |
|---|---|
| 극성 표면적 | 92.7 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 283 |
| 녹는점 | 210-214 °C (dec.)(lit.) |
| 끓는 점 | 243.6±50.0℃ (760 Torr) |
| 밀도 | 1.350±0.06 g/cm3 (20 ºC 760 Torr) |
| 인화점 | 101.1±30.1℃ |
| 저장 조건 | 2-30°C |
| 용해도 | DMSO및메탄올에 용해됨 |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 4.42±0.70(Predicted) |
| 색상 | 옅은 갈색 |
| BRN | 157451 |
| InChI | 1S/C6H10N4O2.H2O/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H31H2 |
| InChIKey | FNLDCZCNGSQKIC-UHFFFAOYSA-N |
| SMILES | O.CN1C(N)=C(N)C(=O)N(C)C1=O |
| EPA | 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl- (5440-00-6) |
화학적 성질
Pale Brown Solid
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| F 고인화성물질 | 10-34 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
5,6-Diamino-1,3-dimethyluracil hydrate can be used as reactant involved in the synthesis of biologically active molecules including: 1H-Imidazol-1-yl substituted 8-phenylxanthines for use as adenosine receptor ligands ; Pyrimidinyl purinediones via cyclocondensation ; Theophylline derivatives as adenosine receptor antagonists ; Pteridine analogs for use as monoamine oxidase B and nitric oxide synthase inhibitors ; Fused tricyclic xanthines and Cadmium uraciliminoethylpyridine complexes for use as antiproliferatives against C6 glioma cells6.