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

• ChemBase编号: 105474
• 分子式: C4H3ClN2O2
• 平均质量: 146.53182
• 单一同位素质量: 145.98830503
• SMILES: Clc1c[nH]c(=O)[nH]c1=O
• Canonical SMILES: Clc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
• InChIKey: ZFTBZKVVGZNMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-chlorouracil
• 别名: 5-氯-2,4-二羟基嘧啶; 5-氯尿嘧啶; 5-Chloro-2,4(1H,3H)-pyrimidinedione; 5-Chloro-2,4-pyrimidinedione; NSC 28172; 5-Chloro-2,4-dihydroxypyrimidine; 5-CHLOROURACIL; 5-Chlorouracil; 5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione

登记号

• CAS号: 1820-81-1
• EC号: 217-339-7
• MDL号: MFCD00006019
• Beilstein号: 127173
• PubChem SID: 24853447; 162093613
• PubChem CID: 15758

理论计算性质

• Acid pKa: 7.0719957
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.20585513
• LogD (pH = 7.4): -0.67938334
• Log P: -0.19450535
• 摩尔折射率: 30.7606 cm^3
• 极化性: 11.630982 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
• 外观: White Solid
• 熔点: > 300°C; >300 °C(lit.); >300°C; 300 - 302°C
• 疏水性(logP): -0.0070

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: YQ9410000
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (HPLC); 95%; 98%; 99%
• 级别: purum; ReagentPlus®
• Empirical Formula (Hill Notation): C4H3ClN2O2

详细说明

MP Biomedicals - 05223433

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02190323

Crystalline

Sigma Aldrich - 224588

包装
25 g in poly bottle
5 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - C423775

Used for the experimental and clinical treatment of neoplastic and viral diseases.

参考文献

• Yu, H., et al.: J. Biol. Chem., 268, 15935 (1993)
• Staleva, L., et al.: Mutat. Res., 370, 81(1993)
• Harris, V., et al.: J. Mol. Biol., 326, 1389 (2003)