5-chloro-6-hydroxy-4,5-dihydropyrimidin-4-one

• ChemBase编号: 90717
• 分子式: C4H3ClN2O2
• 平均质量: 146.53182
• 单一同位素质量: 145.98830503
• SMILES: N1=C(C(C(=O)N=C1)Cl)O
• Canonical SMILES: ClC1C(=NC=NC1=O)O
• InChI: InChI=1S/C4H3ClN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)
• InChIKey: WWXOASYAWAXCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-hydroxy-4,5-dihydropyrimidin-4-one
• IUPAC传统名: 5-chloro-6-hydroxy-5H-pyrimidin-4-one
• 别名: 5-Chloro-4,5-dihydro-6-hydroxy-4-oxopyrimidine; 5-Chloro-4,5-dihydro-4-oxopyrimidin-6-ol; 5-Chloro-6-hydroxypyrimidin-4(5H)-one

登记号

• PubChem SID: 162104871
• PubChem CID: 45080286

理论计算性质

• Acid pKa: 3.1912682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6380916
• LogD (pH = 7.4): -3.799794
• Log P: -0.35240388
• 摩尔折射率: 29.5756 cm^3
• 极化性: 11.4344 Å^3
• 极化表面积: 62.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant