5-iodo-2-methyl-6-(methylamino)pyrimidin-4-ol

• ChemBase编号: 42972
• 分子式: C6H8IN3O
• 平均质量: 265.05169
• 单一同位素质量: 264.97120989
• SMILES: c1(c(nc(nc1O)C)NC)I
• Canonical SMILES: CNc1nc(C)nc(c1I)O
• InChI: InChI=1S/C6H8IN3O/c1-3-9-5(8-2)4(7)6(11)10-3/h1-2H3,(H2,8,9,10,11)
• InChIKey: ZNZVGGHTNYVXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-iodo-2-methyl-6-(methylamino)pyrimidin-4-ol
• IUPAC传统名: 5-iodo-2-methyl-6-(methylamino)pyrimidin-4-ol
• 别名: 5-Iodo-2-methyl-6-(methylamino)pyrimidin-4-ol; N,2-Dimethyl-6-hydroxy-5-iodopyrimidin-4-amine; 4-Hydroxy-5-iodo-2-methyl-6-(methylamino)pyrimidine; 5-Iodo-2-methyl-6-(methylamino)-4-pyrimidinol

登记号

• MDL号: MFCD12025850
• PubChem SID: 162047735
• PubChem CID: 40148045

理论计算性质

• Acid pKa: 11.344211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9705095
• LogD (pH = 7.4): 1.9705809
• Log P: 1.9706305
• 摩尔折射率: 53.5109 cm^3
• 极化性: 19.312677 Å^3
• 极化表面积: 58.04 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

• 熔点: 170 - 172 °C; 170-172°C

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%