1-(2-aminoethyl)-2,3-dihydro-1H-imidazol-2-one; trifluoroacetic acid

• ChemBase ID: 244623
• Molecular Formular: C7H10F3N3O3
• Molecular Mass: 241.1678096
• Monoisotopic Mass: 241.06742586
• SMILES: c1(=O)n(cc[nH]1)CCN.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NCCn1cc[nH]c1=O
• InChI: InChI=1S/C5H9N3O.C2HF3O2/c6-1-3-8-4-2-7-5(8)9;3-2(4,5)1(6)7/h2,4H,1,3,6H2,(H,7,9);(H,6,7)
• InChIKey: OQRYSSCVHZNMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-2,3-dihydro-1H-imidazol-2-one; trifluoroacetic acid
• IUPAC Traditional name: 1-(2-aminoethyl)-3H-imidazol-2-one; trifluoroacetic acid
• Synonyms: 1-(2-aminoethyl)-2,3-dihydro-1H-imidazol-2-one; trifluoroacetic acid

Database IDs

• MDL Number: MFCD22628554
• PubChem SID: 164300533
• PubChem CID: 71757548

CALCULATED PROPERTIES

• Acid pKa: 10.866839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7653942
• LogD (pH = 7.4): -2.2936366
• Log P: -0.9411829
• Molar Refractivity: 33.1911 cm^3
• Polarizability: 12.865561 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.623

Product Information

• Purity: 95%