4-Methoxy-6-methylpyrimidin-2-amine
TIMTEC-BB SBB006744 · 4-Methoxy-6-methylpyrimidin-2-amine · 4-METHOXY-6-METHYL-2-PYRIMIDINAMINE · 4-Methyl-6-methoxypyrimidine-2-amine · 4-Methoxy-6-methylpyrimidine-2-amine · 2-AMINO-4-METHYL-6-METHOXYPYRIMIDINE · 2-AMINO-4-METHOXY-6-METHYLPYRIMIDINE · 2-Pyrimidinamine, 4-methoxy-6-methyl-
식별자 및 물리적 특성
| CAS No. | 7749-47-5 |
|---|---|
| 분자식 | C6H9N3O |
| 평균 분자량 | 139.16 g/mol |
| 단동위원소 질량 | 139.07456192 g/mol |
| SMILES | COc1cc(C)nc(N)n1 |
| InChIKey | SNWZXTZIZWBIDQ-UHFFFAOYSA-N |
| PubChem CID | 587236 |
| EC No. | 620-757-6 |
| DTXSID | DTXSID90343074 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 61 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 109 |
| 녹는점 | 156-158 °C (lit.) |
| 끓는 점 | 255.11°C (rough estimate) |
| 밀도 | 1.2081 (rough estimate) |
| 굴절률 | 1.6500 (estimate) |
| 저장 조건 | 2-8°C, protect from light |
| 용해도 | 메탄올: 가용성 1%, 투명하거나 매우 약간 흐릿함, 무색 내지 노란색 |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 6.38±0.10(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| BRN | 121733 |
| InChI | 1S/C6H9N3O/c1-4-3-5(10-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) |
| InChIKey | SNWZXTZIZWBIDQ-UHFFFAOYSA-N |
| SMILES | COc1cc(C)nc(N)n1 |
화학적 성질
white to pinkish or light beige
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): 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 45 reports by companies from 5 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.8%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29335990 |
| 위험 문구(R) | 36/37/38-21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-37/39 |
| F 고인화성물질 | 8 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Amino-4-methoxy-6-methylpyrimidine may be employed as nucleophile to investigate the regioselective introduction of some nucleophiles at the secondary position of Baylis-Hillman adducts. It may be used in the preparation of 2-amino-4-methoxy-6-methylpyrimidin-1-ium picrate.
일반 설명
2-Amino-4-methoxy-6-methylpyrimidine (AMMP) is a pyrimidine derivative. It acts as electron donor and forms charge transfer complexes with iodine (σ-electron acceptor). The FTIR and FT-Raman spectra of 2-amino-4-methoxy-6-methylpyrimidine have been recorded to evaluate the energy, structural and thermodynamical parameters. Molecules of AMMP exhibit space group of Pnma and are joined by two N-H…N hydrogen bonds.