5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 18924
• 分子式: C5H6N2O3
• 平均质量: 142.11274
• 单一同位素质量: 142.03784206
• SMILES: [nH]1c(=O)[nH]cc(c1=O)CO
• Canonical SMILES: OCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
• InChIKey: JDBGXEHEIRGOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-hydroxymethyluracil
• 别名: 5-羟甲基尿嘧啶; 5-(Hydroxymethyl)pyrimidine-2,4(1H,3H)-dione; 5-(Hydroxymethyl)pyrimidine-2,4-diol; 5-(Hydroxymethyl)uracil 99%; 5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione; 5-(Hydroxymethyl)uracil; 5-(Hydroxymethyl)pyrimidine-2,4-dione; Uracil-5-methanol; 5-(Hydroxymethyl)uracil; 5-(HydroxyMethyl)pyriMidine-2,4(1H,3H)-dione; 2,4-Dihydroxy-5-hydroxymethylpyrimidine; NSC 20901; α-Hydroxythymine; 5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione; 5-(Hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione; 5-Hydroxymethyluracil

登记号

• CAS号: 4433-40-3
• EC号: 224-636-5
• MDL号: MFCD00006070; MFCD00056024
• Beilstein号: 125482
• PubChem SID: 160982231
• PubChem CID: 78168

理论计算性质

• Acid pKa: 8.683623
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7407929
• LogD (pH = 7.4): -1.7622882
• Log P: -1.7405117
• 摩尔折射率: 32.1011 cm^3
• 极化性: 12.181629 Å^3
• 极化表面积: 78.43 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: Water (Sparingly)
• 外观: White Solid
• 熔点: > 300 °C; >300°C; >300°C; >300°C (dec.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• RTECS编号: YR0513000
• TSCA收录: false; 是

产品相关信息

• 纯度: >95%; 98%
• 分类: Rare Derivatives of Natural Compounds