4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanehydrazide; trifluoroacetic acid

• ChemBase ID: 172484
• Molecular Formular: C10H12F3N3O5
• Molecular Mass: 311.2145896
• Monoisotopic Mass: 311.07290516
• SMILES: C(CCC(=O)NN)N1C(=O)C=CC1=O.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NNC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C8H11N3O3.C2HF3O2/c9-10-6(12)2-1-5-11-7(13)3-4-8(11)14;3-2(4,5)1(6)7/h3-4H,1-2,5,9H2,(H,10,12);(H,6,7)
• InChIKey: NEUTUTFHPISSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanehydrazide; trifluoroacetic acid
• IUPAC Traditional name: 4-(2,5-dioxopyrrol-1-yl)butanehydrazide; trifluoroacetic acid
• Synonyms: 2,5-Dihydro-2,5-dioxo-1H-Pyrrole-1-butanoic Acid Hydrazide 2,2,2-Trifluoroacetate; 4-Maleimidobutyric Acid Hydrazide Trifluoroacetate

Database IDs

• CAS Number: 1239587-68-8
• PubChem SID: 164228394
• PubChem CID: 68635864

CALCULATED PROPERTIES

• Acid pKa: 12.53045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.514541
• LogD (pH = 7.4): -1.5120231
• Log P: -1.5119879
• Molar Refractivity: 50.0934 cm^3
• Polarizability: 18.520737 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M135980

A maleimide derivative used as a reagent in the preparation of immunoenzymic conjugates.