Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
6-Methyl-5-nitrouracil
NSC 40201 · 6-Methyl-5-Nit · -5-nitropyrimidine · 6-metyl-5-nitrouracil · 6-methyl-5-nitrouracil · 5-NITRO-6-METHYLURACIL · 2,4-Dihydroxy-6-methyL · 6-Methyl-5-nitrouracil >5-Nitro-6-methyluracil ,98%
식별자 및 물리적 특성
| CAS No. | 16632-21-6 |
|---|---|
| 분자식 | C5H5N3O4 |
| 평균 분자량 | 171.11 g/mol |
| 단동위원소 질량 | 171.02800565 g/mol |
| SMILES | Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] |
| InChIKey | LIVYMRJSNFHYEN-UHFFFAOYSA-N |
| PubChem CID | 85523 |
| ChEMBL | CHEMBL3275229 |
| EC No. | 240-688-1 |
| DTXSID | DTXSID80168091 |
화학 및 물리적 성질
| XLogP | -0.6 |
|---|---|
| 극성 표면적 | 104 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 300 |
| 녹는점 | 290-291°C dec. |
| 밀도 | 1.58±0.1 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | DMF, DMSO, 뜨거운 메탄올, 뜨거운 물 |
| pKa(산도 계수) | 6.24±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 밝은 노란색 결정 |
| 용해도 | DMF, DMSO, 뜨거운 메탄올 및 뜨거운 물에 용해됩니다. |
| InChI | InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10) |
| InChIKey | LIVYMRJSNFHYEN-UHFFFAOYSA-N |
| SMILES | C1(=O)NC(C)=C([N+]([O-])=O)C(=O)N1 |
화학적 성질
Light Yellow Crystalline Solid
안전 및 규제
| GHS 분류 | DangerH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (97.6%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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 | 2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (97.6%)Skin Irrit. 2 (100%)Eye Dam. 1 (97.6%)STOT SE 3 (97.6%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29335990 |
| 위험 문구(R) | 22-37/38-41-40 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-39-36-22 |
용도
용도
5-Nitro-6-methyluracil, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.