1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 3098
• 分子式: C4H4N2O2
• 平均质量: 112.08676
• 单一同位素质量: 112.02727738
• SMILES: O=c1[nH]ccc(=O)[nH]1
• Canonical SMILES: O=c1cc[nH]c(=O)[nH]1
• InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
• InChIKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: uracil
• 别名: 2,4(1H,3H)-嘧啶二酮; 2,4-二羟基嘧啶; 灭胞素; 尿嘧啶; Uracil; Pyrimidine-2,4-diol; Pyrimidine-2,4(1H,3H)-dione; pyrimidine-2,4(1H,3H)-dione; 2,4-Dihydroxypyrimidine; 2,4-Pyrimidinediol; Uracil; 2,4-Dioxopyrimidine; 2,4-Pyrimidinedione; 4-Hydroxyuracil; Hybar X; NSC 3970; Pirod; Pyrod; 2-oxy-4-oxy pyrimidine; 2,4(1H,3H)-pyrimidinedione

登记号

• CAS号: 66-22-8
• EC号: 200-621-9
• MDL号: MFCD00006016
• Beilstein号: 606623; 507828
• 默克索引号: 149850
• PubChem SID: 46504697; 160966542; 24900618; 24900623
• PubChem CID: 1174
• CHEMBL: 566
• 美国药典/FDA物质标识码: 56HH86ZVCT
• 维基百科标题: Uracil

理论计算性质

JChem

• Acid pKa: 9.768625
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.85531414
• LogD (pH = 7.4): -0.8571243
• Log P: -0.855291
• 摩尔折射率: 25.9693 cm^3
• 极化性: 9.667973 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

ALOGPS 2.1

• Log P: -1.2
• LOG S: -0.63
• 溶解度: 2.65e+01 g/l

分子性质

理化性质

• 溶解度: Soluble in water
• 外观: Powder; Solid
• 熔点: >300 °C(lit.); >300°C; 335 °C; 335°C; ca 330°C
• 沸点: N/A - decomposes
• 闪点: non flammable
• 密度: 1.32 g/cm3

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant
• RTECS编号: YQ8650000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: R:22
• 安全公开号: S:36/37/39
• TSCA收录: 是
• 主要危害: carcinogen & teratogen with chronic exposure
• NFPA704:
  

  1

  1
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥99.0%; ≥99.0% (T); 98%; 99+%
• 成盐信息: Free Base
• 适用性: suitable for cell culture
• 燃烧残渣: ≤0.1%
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C4H4N2O2
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02103204

Crystalline
This material is high purity, with white crystals.

DrugBank - DB03419

Drug information: experimental

Toronto Research Chemicals - U801000

Nitrogenous base on RNA nucleosides.

Sigma Aldrich - U0750

包装
1 kg in poly bottle
5, 25, 100, 500 g in poly bottle

参考文献

• Seth, P., et al.: J. Med. Chem., 53, 8309 (2010)
• Cui, H., et al.: Eur. J. Med. Chem., 45, 5140 (2010)
• For a review of the use of uracils as starting materials in heterocyclic synthesis, see: Adv. Het. Chem., 55, 130 (1992).