1-(5-aminopentyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid

• ChemBase ID: 160388
• Molecular Formular: C11H15F3N2O4
• Molecular Mass: 296.2430096
• Monoisotopic Mass: 296.09839163
• SMILES: C1=CC(=O)N(C1=O)CCCCCN.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C9H14N2O2.C2HF3O2/c10-6-2-1-3-7-11-8(12)4-5-9(11)13;3-2(4,5)1(6)7/h4-5H,1-3,6-7,10H2;(H,6,7)
• InChIKey: LJWKDXOJBJSKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-aminopentyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
• IUPAC Traditional name: 1-(5-aminopentyl)pyrrole-2,5-dione; trifluoroacetic acid
• Synonyms: 1-(5-Aminopentyl)-1H-pyrrole-2,5-dione 2,2,2-Trifluoroacetate; 1-(5-Aminopentyl)-1H-pyrrole-2,5-dione Mono(trifluoroacetate); N-(5-Aminopentyl)maleimide Trifluoroacetate

Database IDs

• CAS Number: 222159-87-7
• PubChem SID: 162254523
• PubChem CID: 23289134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2113073
• LogD (pH = 7.4): -2.7915163
• Log P: -0.18731959
• Molar Refractivity: 50.3089 cm^3
• Polarizability: 19.15805 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A619900

N-(5-Aminopentyl)maleimide Trifluoroacetate is used in the preparation of site directed maleimide bifunctional chelators for technetium and rhenium.

REFERENCES

• Banerjee, S. et al.: Dalton Trans., 24, 3886 (2005)