2-[(2,5-dioxopyrrolidin-1-yl)oxy]-1,3-dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium; hexafluoro-λ5-phosphanuide

• ChemBase编号: 296202
• 分子式: C10H16F6N3O3P
• 平均质量: 371.2165202
• 单一同位素质量: 371.08334734
• SMILES: CN1CCC[N+](=C1ON1C(=O)CCC1=O)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.O=C1CCC(=O)N1OC1=[N+](C)CCCN1C
• InChI: InChI=1S/C10H16N3O3.F6P/c1-11-6-3-7-12(2)10(11)16-13-8(14)4-5-9(13)15;1-7(2,3,4,5)6/h3-7H2,1-2H3;/q+1;-1
• InChIKey: FVYXSOJLRCMWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,5-dioxopyrrolidin-1-yl)oxy]-1,3-dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: 2-[(2,5-dioxopyrrolidin-1-yl)oxy]-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate
• 别名: O-琥珀酰亚胺-1,3-二甲基丙烯脲六氟磷酸酯; HDP-OSu; O-Succinimidyl-1,3-dimethylpropyleneuronium hexafluorophosphate

登记号

• MDL号: MFCD08274619
• PubChem SID: 180681733
• PubChem CID: 15908932

理论计算性质

• Acid pKa: 17.643908
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9822476
• LogD (pH = 7.4): -3.9822476
• Log P: -3.9822476
• 摩尔折射率: 68.0274 cm^3
• 极化性: 21.916018 Å^3
• 极化表面积: 52.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172-175°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%