2,4-diaminopyrimidine-5-carbaldehyde

• ChemBase编号: 166669
• 分子式: C5H6N4O
• 平均质量: 138.12734
• 单一同位素质量: 138.05416083
• SMILES: c1(cnc(nc1N)N)C=O
• Canonical SMILES: O=Cc1cnc(nc1N)N
• InChI: InChI=1S/C5H6N4O/c6-4-3(2-10)1-8-5(7)9-4/h1-2H,(H4,6,7,8,9)
• InChIKey: GPWNWKWQOLEVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diaminopyrimidine-5-carbaldehyde
• IUPAC传统名: 2,4-diaminopyrimidine-5-carbaldehyde
• 别名: 2,4-Diamino-5-pyrimidinecarboxaldehyde; 2,6-Diamino-5-pyrimidinecarboxaldehyde; NSC 211353; 2,4-Diaminopyrimidine-5-carboxaldehyde

登记号

• CAS号: 20781-06-0
• MDL号: MFCD04973412
• PubChem SID: 162260802
• PubChem CID: 309176

理论计算性质

• Acid pKa: 15.976645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82289875
• LogD (pH = 7.4): -0.012539581
• Log P: 0.027629444
• 摩尔折射率: 38.9666 cm^3
• 极化性: 12.788964 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 274-276°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - D416750

Intermediate for the preparation of medicines and agrochemicals.

参考文献

• Connolly, C., et al.: Bioorg. Med. Chem. Lett., 7, 2415 (1997)
• Otzen, T., et al.: J. Med. Chem., 47, 240 (1997)