3-[(E)-[(2-nitrophenyl)methylidene]amino]-1,3-oxazolidin-2-one

• ChemBase ID: 157284
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: c1ccc(c(c1)/C=N/N1CCOC1=O)[N+](=O)[O-]
• Canonical SMILES: O=C1OCCN1/N=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O4/c14-10-12(5-6-17-10)11-7-8-3-1-2-4-9(8)13(15)16/h1-4,7H,5-6H2
• InChIKey: OHYXOGZWSSNLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-[(2-nitrophenyl)methylidene]amino]-1,3-oxazolidin-2-one; 3-{[(2-nitrophenyl)methylidene]amino}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[(E)-[(2-nitrophenyl)methylidene]amino]-1,3-oxazolidin-2-one; 3-{[(2-nitrophenyl)methylidene]amino}-1,3-oxazolidin-2-one
• Synonyms: 3-[[(2-Nitrophenyl)methylene]amino]-2-oxazolidinone; 3-[(o-Nitrobenzylidene)amino]-2-oxazolidinone; 2-NP-AOZ; 2-NP-AOZ; 3-(2-Nitrobenzylidenamino)-2-oxazolidinone; 3-(2-Nitrobenzylidenamino)-2-oxazolidinone; 2-NP-AOZ; 3-(2-硝基苄叉氨基)-2-噁唑烷酮

Database IDs

• CAS Number: 19687-73-1
• MDL Number: MFCD01013510
• PubChem SID: 162251421
• PubChem CID: 9578490

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7203865
• LogD (pH = 7.4): 1.7203867
• Log P: 1.7203867
• Molar Refractivity: 58.4368 cm^3
• Polarizability: 21.579342 Å^3
• Polar Surface Area: 85.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RQ4225100
• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C10H9N3O4

DETAILS

Sigma Aldrich - 33868

Other Notes
Derivatized standard for the assay of nitrofurans in animal tissue by LC/MS1
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - N895000

A derivative of 3-amino-2-oxazolidone (AOZ, A618570), a metabolite of Furazolidone and Nitrofuran.

REFERENCES

• Vroomen, L., et al.: Drug Metab. Rev., 22, 663 (1990)
• Hoogenboom, L., et al.: Food Chem. Toxicol., 29, 185 (1990)
• McCracken, R., et al.: Food Addit. Contam., 17, 75 (1990)