2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethan-1-aminium trifluoroacetate

• ChemBase ID: 99991
• Molecular Formular: C8H9F3N2O4
• Molecular Mass: 254.1632696
• Monoisotopic Mass: 254.05144144
• SMILES: N1(C(=O)C=CC1=O)CC[NH3+].[O-]C(=O)C(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[NH3+]CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C6H8N2O2.C2HF3O2/c7-3-4-8-5(9)1-2-6(8)10;3-2(4,5)1(6)7/h1-2H,3-4,7H2;(H,6,7)
• InChIKey: YNHKVOGCDPODMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethan-1-aminium trifluoroacetate
• IUPAC Traditional name: 2-(2,5-dioxopyrrol-1-yl)ethanaminium trifluoroacetate
• Synonyms: N-(2-Aminoethyl)maleimide, trifluoroacetate salt

Database IDs

• MDL Number: MFCD01073617
• PubChem SID: 162086237
• PubChem CID: 2778790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.146323
• LogD (pH = 7.4): -2.9347465
• Log P: -1.2092106
• Molar Refractivity: 47.4907 cm^3
• Polarizability: 13.615812 Å^3
• Polar Surface Area: 65.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC8112

A thio sulphhydryl-reactive cross-linking reagent.