[(E)-[(2-nitrophenyl)methylidene]amino](13C,15N2)urea

• ChemBase ID: 175188
• Molecular Formular: C8H8N4O3
• Molecular Mass: 211.15359263
• Monoisotopic Mass: 211.05706476
• SMILES: c1ccc(c(c1)/C=N/[15NH][13C](=O)[15NH2])[N+](=O)[O-]
• Canonical SMILES: [15NH2][13C](=O)[15NH]/N=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+/i8+1,9+1,11+1
• InChIKey: OEOKLBSECDAYSM-MBGFRBFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-[(2-nitrophenyl)methylidene]amino](^1^3C,^1^5N₂)urea
• IUPAC Traditional name: (E)-[(2-nitrophenyl)methylidene]amino(^1^3C,^1^5N₂)urea
• Synonyms: 2-[(2-Nitrophenyl)methylene]hydrazinecarboxamide-13C,15N2; o-Nitrobenzaldehyde Semicarbazone-13C,15N2; 2NP-SEM-13C,15N2; 2-Nitrobenzaldehyde Semicarbazone-13C,15N2

Database IDs

• PubChem SID: 164231098
• PubChem CID: 71751043

CALCULATED PROPERTIES

• Acid pKa: 11.861764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7153976
• LogD (pH = 7.4): 0.71538585
• Log P: 0.71539897
• Molar Refractivity: 53.5664 cm^3
• Polarizability: 19.055998 Å^3
• Polar Surface Area: 113.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N492152

A labelled derivatized standard for the assay of nitrofurans in animal tissue.

REFERENCES

• Delatour, T., et al.: J. Agric. Food Chem., 51, 6371 (2003)
• Sriram, D., et al.: Bioorg. Med. Chem. Lett., 14, 3923 (2003)
• Afrasiabi, Z., et al.: J. Inorg. Biochem., 99, 1526 (2003)