6-amino-5-methyl-1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase编号: 173497
• 分子式: C5H8ClN3O
• 平均质量: 161.58952
• 单一同位素质量: 161.03558957
• SMILES: n1c(=O)[nH]c(c(c1)C)N.Cl
• Canonical SMILES: Cc1cnc(=O)[nH]c1N.Cl
• InChI: InChI=1S/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1H
• InChIKey: ANWMULVRPAUPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-5-methyl-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC传统名: 5-methylcytosine hydrochloride
• 别名: 4-Amino-2-hydroxy-5-methylpyrimidine hydrochloride; 5-Methylcytosine hydrochloride; 4-Amino-2-hydroxy-5-methyl-pyrimidine Hydrochloride; 4-Amino-5-methyl-2(1H)-pyrimidinone MonoHydrochloride; 5-Methyl Cytosine Hydrochloride

登记号

• CAS号: 58366-64-6
• EC号: 261-223-9
• MDL号: MFCD00035313
• PubChem SID: 164229407
• PubChem CID: 94029

理论计算性质

• Acid pKa: 10.078233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75206685
• LogD (pH = 7.4): -0.75286156
• Log P: -0.7520553
• 摩尔折射率: 42.3719 cm^3
• 极化性: 12.08672 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: >300°C (dec.); 298°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: This compound looses chloride readily. Keep container tightl
• TSCA收录: 否

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - M294700

A derivative of Dibarbituric acid.

参考文献

• Hitchings, G.H., et al.: J. Biol. Chem., 177, 357 (1949)