3-amino-1-methylpyrrolidine-2,5-dione; trifluoroacetic acid

• ChemBase ID: 282971
• Molecular Formular: C7H9F3N2O4
• Molecular Mass: 242.1525696
• Monoisotopic Mass: 242.05144144
• SMILES: N1(C(=O)CC(C1=O)N)C.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NC1CC(=O)N(C1=O)C
• InChI: InChI=1S/C5H8N2O2.C2HF3O2/c1-7-4(8)2-3(6)5(7)9;3-2(4,5)1(6)7/h3H,2,6H2,1H3;(H,6,7)
• InChIKey: JUKMTWYKKCAFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methylpyrrolidine-2,5-dione; trifluoroacetic acid
• IUPAC Traditional name: 3-amino-1-methylpyrrolidine-2,5-dione; trifluoroacetic acid
• Synonyms: 2,2,2-trifluoroacetic acid; 3-amino-1-methylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD20441715
• PubChem SID: 180668502
• PubChem CID: 54595575

CALCULATED PROPERTIES

• Acid pKa: 17.141565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6517742
• LogD (pH = 7.4): -1.6461471
• Log P: -1.5918357
• Molar Refractivity: 30.1738 cm^3
• Polarizability: 12.091151 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.37

Product Information

• Purity: 95%