2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase编号: 88676
• 分子式: C5H4N2O3
• 平均质量: 140.09686
• 单一同位素质量: 140.022192
• SMILES: [nH]1c(=O)[nH]c(=O)c(c1)C=O
• Canonical SMILES: O=Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)
• InChIKey: OHAMXGZMZZWRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC传统名: 5-formyluracil
• 别名: 5-甲酰基尿嘧啶; 尿嘧啶-5-甲醛; 5-Formyluracil; 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde; Uracil-5-carboxaldehyde 98%; 5-Formyluracil; 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxaldehyde; Immureg; NSC 197200; NSC 241524; 5-Formyl Uracil; Uracil-5-carboxaldehyde; 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

登记号

• CAS号: 1195-08-0
• MDL号: MFCD00192185
• PubChem SID: 162075597; 24865898
• PubChem CID: 304590

理论计算性质

• Acid pKa: 9.231765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4267437
• LogD (pH = 7.4): -1.4329422
• Log P: -1.4266641
• 摩尔折射率: 31.1182 cm^3
• 极化性: 11.654792 Å^3
• 极化表面积: 75.27 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: DMF; DMSO
• 外观: White Solid
• 熔点: >300 °C (dec.)(lit.); >300(dec.)°C; 304-306°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C5H4N2O3

详细说明

Sigma Aldrich - 414174

包装
1 g in glass bottle

Toronto Research Chemicals - F701500

Nucleoside derivatives of 5-substituted uracil have been explored for their potential application as anti-viral agents and in the treatment of tumors.

参考文献

• Ressner, E.C., et al.: J. Med. Chem., 19, 1, 194 (1976)