2,5-dioxopyrrolidin-1-yl 6-(trifluoroacetamido)hexanoate

• ChemBase ID: 179044
• Molecular Formular: C12H15F3N2O5
• Molecular Mass: 324.2531096
• Monoisotopic Mass: 324.09330625
• SMILES: N1(OC(=O)CCCCCNC(=O)C(F)(F)F)C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O5/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19/h1-7H2,(H,16,21)
• InChIKey: HROQVGGEVAAQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 6-(trifluoroacetamido)hexanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 6-(trifluoroacetamido)hexanoate
• Synonyms: N-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-2,2,2-trifluoro-acetamide; 6-[(2,2,2-Trifluoroacetyl)amino]hexanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; 6-(N-Trifluoroacetyl)aminocaproic Acid N-Succinimidyl Ester

Database IDs

• CAS Number: 117032-51-6
• PubChem SID: 164234954
• PubChem CID: 3491715

CALCULATED PROPERTIES

• Acid pKa: 6.226784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5226217
• LogD (pH = 7.4): -0.18207653
• Log P: 0.5880963
• Molar Refractivity: 65.6676 cm^3
• Polarizability: 25.180521 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 70-71°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T786800

An amino reactive heterobifunctional crosslinking reagent.