3-[(E)-[(2-nitrophenyl)methylidene]amino](2H4)-1,3-oxazolidin-2-one

• ChemBase ID: 157682
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: C1COC(=O)N1/N=C/c1ccccc1[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](^2H₄)-1,3-oxazolidin-2-one; 3-{[(2-nitrophenyl)methylidene]amino}(^2H₄)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[(E)-[(2-nitrophenyl)methylidene]amino](^2H₄)-1,3-oxazolidin-2-one; 3-{[(2-nitrophenyl)methylidene]amino}(^2H₄)-1,3-oxazolidin-2-one
• Synonyms: 3-[[(2-Nitrophenyl)methylene]amino]-2-oxazolidinone-d4; 3-[(o-Nitrobenzylidene)amino]-2-oxazolidinone-d4; 2-NP-AOZ-d4; 3-(2-Nitrobenzylidenamino)-2-oxazolidinone-d4; 2-NP-AOZ-d4; 3-(2-硝基苄叉氨基)-2-噁唑烷酮-d4

Database IDs

• CAS Number: 1007478-57-0
• MDL Number: MFCD06656262
• PubChem SID: 162251819; 24860769
• PubChem CID: 16212185

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7203864
• LogD (pH = 7.4): 1.7203867
• Log P: 1.7203867
• Molar Refractivity: 59.441 cm^3
• Polarizability: 21.57936 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C10H5D4N3O4

DETAILS

Sigma Aldrich - 34008

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

Toronto Research Chemicals - N895002

A labelled derivatized 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)