3-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1-[({[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoyl}amino)methyl]urea

• ChemBase编号: 104181
• 分子式: C11H16N8O8
• 平均质量: 388.29354
• 单一同位素质量: 388.10910951
• SMILES: OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O
• Canonical SMILES: OCN1C(=O)NC(=O)C1NC(=O)NCNC(=O)NC1C(=O)NC(=O)N1CO
• InChI: InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)
• InChIKey: ZCTXEAQXZGPWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1-[({[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoyl}amino)methyl]urea
• IUPAC传统名: imidazolidinyl urea
• 别名: 咪唑烷基脲; Imidurea; Methanebis(N,N'-(5-Ureido-2,4-Diketotetrahydroimidazole)-N,N-Dimethylol; IMIDAZOLIDINYL UREA; Imidurea, Germall 115;''N',N-methylenebis[3-[1-(hydroxymethyl)- 2,5-dioxoimidazolidin-4-yl]urea]; 1-[1-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]- 3-[[[1-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl] carbamoylamino]methyl]urea; N,N′′-Methylenebis[N′-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-urea; Imidazolidinyl urea

登记号

• CAS号: 39236-46-9
• EC号: 254-372-6
• MDL号: MFCD00038890; MFCD00221482
• PubChem SID: 162092447; 24895984
• PubChem CID: 38258
• CHEBI ID: 51805
• CHEMBL: 65433
• Chemspider ID: 35067
• 维基百科标题: Imidazolidinyl_urea

理论计算性质

• Acid pKa: 8.550949
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): -5.0481853
• LogD (pH = 7.4): -5.0776005
• Log P: -5.047804
• 摩尔折射率: 78.6759 cm^3
• 极化性: 31.08091 Å^3
• 极化表面积: 221.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 141-143°C

安全信息

• 保存条件: 2-8°C
• RTECS编号: YT7365000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36
• 安全公开号: 26-36; 26-60
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C11H16N8O8

详细说明

MP Biomedicals - 02155009

Reported to be useful as a preservative.

Sigma Aldrich - I5133

Application
据报道可用作防腐剂。
Used in:Biological studies investigating the antibacterial synergistic activity of essential oils and surfactants against P. aeruginosa and S. aureus1Pharmacological studies investigating nutrient-sensitized screening for drugs that shift energy metabolism from mitochondrial respiration to glycolysis2Therapeutic studies involving nanostructured vegetable-based carriers for topical delivery of active molecules3Topical formulas for use as antioxidants4Comparison studies of MEKC and microemulsion electrokinetic chromatography for analytical studies of preservatives5Investigations of in vitro induction of apoptosis versus necrosis by widely used preservatives6
包装
25, 100 g in poly bottle

参考文献

• Richardson, E.L., Cosm. Toilet., 96: 91, (1981)