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

• ChemBase ID: 157684
• Molecular Formular: C10H8N4O4
• Molecular Mass: 251.17288451
• Monoisotopic Mass: 251.06461927
• SMILES: c1ccc(c(c1)/C=N/N1[13CH2][13C](=O)N[13C]1=O)[N+](=O)[O-]
• Canonical SMILES: O=[13C]1N[13C](=O)N([13CH2]1)/N=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H8N4O4/c15-9-6-13(10(16)12-9)11-5-7-3-1-2-4-8(7)14(17)18/h1-5H,6H2,(H,12,15,16)/i6+1,9+1,10+1
• InChIKey: FULJCJZKZXOFQZ-BLTSRDRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-[(2-nitrophenyl)methylidene]amino](2,4,5-^1^3C₃)imidazolidine-2,4-dione; 1-{[(2-nitrophenyl)methylidene]amino}(2,4,5-^1^3C₃)imidazolidine-2,4-dione
• IUPAC Traditional name: 1-[(E)-[(2-nitrophenyl)methylidene]amino](2,4,5-^1^3C₃)imidazolidine-2,4-dione; 1-{[(2-nitrophenyl)methylidene]amino}(2,4,5-^1^3C₃)imidazolidine-2,4-dione
• Synonyms: 1-[[(2-Nitrophenyl)methylene]amino]-2,4-imidazolidinedione-13C3; NP-AHD-13C3; 1-(2-Nitrobenzylidenamino)-2,4-imidazolidinedione-[2,4,5-13C]; 2-NP-AHD-13C3; 1-(2-硝基苄叉氨基)-2,4-咪唑啉二酮-[2,4,5-13C]

Database IDs

• CAS Number: 1007476-86-9
• MDL Number: MFCD07366661
• PubChem SID: 162251821; 24860771
• PubChem CID: 16212187

CALCULATED PROPERTIES

• Acid pKa: 9.2336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6289326
• LogD (pH = 7.4): 0.6227606
• Log P: 0.62901235
• Molar Refractivity: 61.4699 cm^3
• Polarizability: 22.14589 Å^3
• Polar Surface Area: 107.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C3C7H8N4O4

DETAILS

Sigma Aldrich - 34010

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - N894902

A labelled derivative of the metabolite of nitrofuran antibiotics, 1-aminohydantoin (AH) (A611090).

REFERENCES

• Vroomen, L., et al.: Food Addit. Contam., 3, 331 (1986)
• Vroomen, L., et al.: Toxicol. Appl. Pharmacol., 95, 53 (1986)