(4,5-13C2,1-15N)imidazolidine-2,4-dione

• ChemBase ID: 170024
• Molecular Formular: C3H4N2O2
• Molecular Mass: 103.05477857
• Monoisotopic Mass: 103.03102195
• SMILES: [13CH2]1[15NH]C(=O)N[13C]1=O
• Canonical SMILES: O=C1[15NH][13CH2][13C](=O)N1
• InChI: InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)/i1+1,2+1,4+1
• InChIKey: WJRBRSLFGCUECM-STGVANJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-^1^3C₂,1-^1^5N)imidazolidine-2,4-dione
• IUPAC Traditional name: (4,5-^1^3C₂,1-^1^5N)imidazolidine-2,4-dione
• Synonyms: 2,4-Imidazolidinedione-4,5-13C2,1-15N; Imidazole-2,4(3H,5H)-dione-4,5-13C2,1-15N; Glycolylurea-4,5-13C2,1-15N; NSC 9226-4,5-13C2,1-15N; Hydantoin-4,5-13C2,1-15N

Database IDs

• CAS Number: 1189495-02-0
• PubChem SID: 164225934
• PubChem CID: 45039389

CALCULATED PROPERTIES

• Acid pKa: 9.678378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.450249
• LogD (pH = 7.4): -1.4524761
• Log P: -1.4502205
• Molar Refractivity: 21.0461 cm^3
• Polarizability: 8.125945 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol; Water
• Apperance: White Solid
• Melting Point: 218-220°C