2-amino-1-methyl-4,5-dihydro-1H-imidazole-4,5-dione; trifluoroacetic acid

• ChemBase ID: 245152
• Molecular Formular: C6H6F3N3O4
• Molecular Mass: 241.1247496
• Monoisotopic Mass: 241.03104035
• SMILES: N1=C(N(C(=O)C1=O)C)N.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C1N=C(N(C1=O)C)N
• InChI: InChI=1S/C4H5N3O2.C2HF3O2/c1-7-3(9)2(8)6-4(7)5;3-2(4,5)1(6)7/h1H3,(H2,5,6,8);(H,6,7)
• InChIKey: GHPYTJVVEFSXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-methyl-4,5-dihydro-1H-imidazole-4,5-dione; trifluoroacetic acid
• IUPAC Traditional name: 2-amino-1-methylimidazole-4,5-dione; trifluoroacetic acid
• Synonyms: 2-amino-1-methyl-4,5-dihydro-1H-imidazole-4,5-dione; trifluoroacetic acid

Database IDs

• MDL Number: MFCD22741305
• PubChem SID: 164301062
• PubChem CID: 71757657

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3623059
• LogD (pH = 7.4): -1.3622768
• Log P: -1.3622764
• Molar Refractivity: 28.3015 cm^3
• Polarizability: 10.691607 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -1.482

Product Information

• Purity: 95%