disodium hydrate (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate

• ChemBase编号: 153248
• 分子式: C16H15N2Na2O7P
• 平均质量: 424.252801
• 单一同位素质量: 424.04122602
• SMILES: c1ccc(cc1)C1(C(=O)N(C(=O)N1)COP(=O)([O-])[O-])c1ccccc1.O.[Na+].[Na+]
• Canonical SMILES: O=C1N(COP(=O)([O-])[O-])C(=O)NC1(c1ccccc1)c1ccccc1.O.[Na+].[Na+]
• InChI: InChI=1S/C16H15N2O6P.2Na.H2O/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);;;1H2/q;2*+1;/p-2
• InChIKey: WPAVXKKGWCHUAK-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium hydrate (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate
• IUPAC传统名: disodium hydrate (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate
• 别名: 5,5-Diphenyl-3-[(phosphonooxy)methyl]-2,4-imidazolidinedione disodium salt hydrate; Fosphenytoin disodium salt hydrate

登记号

• CAS号: 92134-98-0(anhydrous)
• MDL号: MFCD20527322
• PubChem SID: 162247387
• PubChem CID: 67940113

理论计算性质

• Acid pKa: 1.4607412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74049556
• LogD (pH = 7.4): -1.6477319
• Log P: 1.6680293
• 摩尔折射率: 84.8103 cm^3
• 极化性: 33.743156 Å^3
• 极化表面积: 121.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥15 mg/mL
• 外观: white to tan powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 45-61-22
• 安全公开号: 53-36/37-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H350-H360
• GHS警示性声明: P201-P308 + P313
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H13N2Na2O6P · xH2O

详细说明

Sigma Aldrich - SML0117

Biochem/physiol Actions
Fosphenytoin is a water soluble phenytoin prodrug.