6-amino-N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]hexanamide; trifluoroacetic acid

• ChemBase ID: 172487
• Molecular Formular: C14H20F3N3O5
• Molecular Mass: 367.3209096
• Monoisotopic Mass: 367.13550542
• SMILES: C1=CC(=O)N(C1=O)CCNC(=O)CCCCCN.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCCCC(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C12H19N3O3.C2HF3O2/c13-7-3-1-2-4-10(16)14-8-9-15-11(17)5-6-12(15)18;3-2(4,5)1(6)7/h5-6H,1-4,7-9,13H2,(H,14,16);(H,6,7)
• InChIKey: SYSUAOFMLMQGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]hexanamide; trifluoroacetic acid
• IUPAC Traditional name: 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide; trifluoroacetic acid
• Synonyms: 6-Amino-N-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]hexanamide 2,2,2-Trifluoroacetate; N-(2-Maleimidoethyl)-6-aminohexanamide, Trifluoroacetic Acid Salt

Database IDs

• CAS Number: 1185075-13-1
• PubChem SID: 164228397
• PubChem CID: 45039676

CALCULATED PROPERTIES

• Acid pKa: 15.710972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9236715
• LogD (pH = 7.4): -3.5038903
• Log P: -0.89968264
• Molar Refractivity: 67.6578 cm^3
• Polarizability: 25.921116 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Trifluoroacetic Acid
• Apperance: Off White to Pale Yellow Solid
• Melting Point: 85-89°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M138400

A heterobifunctional crosslinking reagent.