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

• ChemBase ID: 296202
• Molecular Formular: C10H16F6N3O3P
• Molecular Mass: 371.2165202
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 17.643908
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.9822476
• LogD (pH = 7.4): -3.9822476
• Log P: -3.9822476
• Molar Refractivity: 68.0274 cm^3
• Polarizability: 21.916018 Å^3
• Polar Surface Area: 52.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%