5-fluoro-1,2,3,4-tetrahydro(6-2H)pyrimidine-2,4-dione

• ChemBase编号: 169268
• 分子式: C4H3FN2O2
• 平均质量: 130.0772232
• 单一同位素质量: 130.01785557
• SMILES: [nH]1c(=O)c(c[nH]c1=O)F
• Canonical SMILES: Fc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
• InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,2,3,4-tetrahydro(6-^2H)pyrimidine-2,4-dione
• IUPAC传统名: 5-fluoro-1,3-dihydro(6-^2H)pyrimidine-2,4-dione
• 别名: 5-Fluoro-2,4(1H,3H)pyrimidinedione-d1; 2,4-Dihydroxy-5-fluoropyrimidine-d1; 5-FU-d1; 5-Fluoropyrimidine-2,4-diol-d1; Adrucil-d1; Arumel-d1; Carac-d1; Fluoroplex-d1; Fluorouracil-d1; Flurablastin-d1; Queroplex-d1; Ro 2-9757-d1; Timazin-d1; U 8953-d1; Ulup-d1; 5-Fluorouracil-6-d1

登记号

• CAS号: 90344-84-6
• PubChem SID: 162263400
• PubChem CID: 15621423

理论计算性质

• Acid pKa: 7.7624574
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.65818775
• LogD (pH = 7.4): -0.810272
• Log P: -0.6558481
• 摩尔折射率: 26.1722 cm^3
• 极化性: 9.587833 Å^3
• 极化表面积: 58.2 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: 262-266°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F596003

Labelled 5-FU, a potent antineoplastic agent in clinical use. Also an inhibitor of DNA synthesis.

参考文献

• Rudy, B.C., et al.: Anal. Profiles Drug Subs., 2, 221 (1973)
• Miyashita, O., et al.: Chem. Pharm. Bull., 29, 3181 (1973)
• Hansen, R.M., et al.: Cancer Invest., 9, 637 (1973)