1-[(E)-(phenylmethylidene)amino](2,4,5-13C3)imidazolidine-2,4-dione

• ChemBase ID: 161592
• Molecular Formular: C10H9N3O2
• Molecular Mass: 206.17532451
• Monoisotopic Mass: 206.07954106
• SMILES: [13C]1(=O)[13CH2]N([13C](=O)N1)/N=C/c1ccccc1
• Canonical SMILES: O=[13C]1N[13C](=O)[13CH2]N1/N=C/c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c14-9-7-13(10(15)12-9)11-6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,14,15)/b11-6+/i7+1,9+1,10+1
• InChIKey: PEVLAELZNUZRPV-OSWPLBNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-(phenylmethylidene)amino](2,4,5-^1^3C₃)imidazolidine-2,4-dione
• IUPAC Traditional name: 1-[(E)-(phenylmethylidene)amino](2,4,5-^1^3C₃)imidazolidine-2,4-dione
• Synonyms: 1-Benzylidineaminohydantoin-13C3; 1-[(Phenylmethylene)amino]-2,4-imidazolidinedione-13C3; 1-Benzylideneaminohydantoin-13C3

Database IDs

• PubChem SID: 162255727
• PubChem CID: 71313836

CALCULATED PROPERTIES

• Acid pKa: 9.2336235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.688923
• LogD (pH = 7.4): 0.68277645
• Log P: 0.68902814
• Molar Refractivity: 54.1452 cm^3
• Polarizability: 20.133621 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol

DETAILS

Toronto Research Chemicals - B279167

Intermediate in the preparation of labelled 1-Amino Hydantoin.

REFERENCES

• Xie, Y., et al.: Bioorg. Med. Chem. Lett., 18, 2840 (2008)
• Du, L., et al.: Bioorg. Med. Chem. Lett., 19, 1477 (2008)