1,3-diazinane-2,4-dione

• ChemBase编号: 1619
• 分子式: C4H6N2O2
• 平均质量: 114.10264
• 单一同位素质量: 114.04292744
• SMILES: O=C1CCNC(=O)N1
• Canonical SMILES: O=C1CCNC(=O)N1
• InChI: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
• InChIKey: OIVLITBTBDPEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diazinane-2,4-dione
• IUPAC传统名: dihydrouracil
• 别名: 5,6-二氢-2,4-二羟基嘧啶; 二氢尿嘧啶; 5,6-二氢尿嘧啶; 5,6-Dihydro-2,4(1H,3H)-pyrimidinedione; 5,6-Dihydrouracil; NSC 11867; Dihydro Uracil; 3,4-Dihydrouracil; DIHYDROURACIL; 5,6-Dihydro-2,4-dihydroxypyrimidine; Dihydrouracil; 5,6-Dihydrouracil; dihydropyrimidine-2,4(1H,3H)-dione

登记号

• CAS号: 504-07-4
• EC号: 207-982-1
• MDL号: MFCD00006029
• Beilstein号: 112496
• PubChem SID: 160965076; 46504633; 24894143
• PubChem CID: 649
• Chemspider ID: 629
• 医学主题词(MeSH): Dihydrouracil
• 维基百科标题: Dihydrouracil

理论计算性质

JChem

• Acid pKa: 11.726847
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.213208
• LogD (pH = 7.4): -1.213228
• Log P: -1.2132077
• 摩尔折射率: 25.7455 cm^3
• 极化性: 9.922667 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: -1.28
• LOG S: -0.64
• 溶解度: 2.59e+01 g/l

分子性质

理化性质

• 熔点: 278-280°C; 279 - 281°C; 279-281 °C(lit.)
• 疏水性(logP): -1.232

安全信息

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

产品相关信息

• 纯度: 95%; 97+%

详细说明

MP Biomedicals - 02157734

Crystalline

DrugBank - DB01849

Drug information: experimental

Sigma Aldrich - D7628

包装
5 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D7628.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - D449990

Impurity of Uracil.