5-fluoro-1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidine-2,4-dione

• ChemBase编号: 136450
• 分子式: C4H3FN2O2
• 平均质量: 133.05669583
• 单一同位素质量: 133.01528019
• SMILES: c1c(c(=O)[15nH][13c](=O)[15nH]1)F
• Canonical SMILES: Fc1c[15nH][13c](=O)[15nH]c1=O
• InChI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/i4+1,6+1,7+1
• InChIKey: GHASVSINZRGABV-XZQGXACKSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• IUPAC传统名: 5-fluoro-1,3-dihydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• 别名: 5-Fluorouracil-2-13C,15N2; 5-Fluoro-2,4(1H,3H)pyrimidinedione-13C,15N2; 2,4-Dihydroxy-5-fluoropyrimidine-13C,15N2; 5-FU-13C,15N2; 5-Fluoropyrimidine-2,4-diol-13C,15N2; Adrucil-13C,15N2; Arumel-13C,15N2; Carac-13C,15N2; Fluorouracil-13C,15N2; Queroplex-13C,15N2; Ro 2-9757-13C,15N2; Timazin-13C,15N2; U 8953-13C,15N2; 5-Fluorouracil-13C,15N2

登记号

• MDL号: MFCD09840633
• PubChem SID: 162230720
• PubChem CID: 57369200

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: 9.588146 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; Hot Water; Methanol
• 外观: Beige Solid
• 熔点: >270°C (dec.); 282-286 °C (dec)(lit.)
• 质量偏移: M+3

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 同位素纯度: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 133.01 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H3F15N2O2

详细说明

Sigma Aldrich - 723258

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - F596002

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)