5-[morpholin-4-yl(2H2)methyl]-3-{[(2-nitrophenyl)methylidene]amino}(2H3)-1,3-oxazolidin-2-one

• ChemBase ID: 157683
• Molecular Formular: C15H18N4O5
• Molecular Mass: 334.32722
• Monoisotopic Mass: 334.1277197
• SMILES: C1C(OC(=O)N1/N=C/c1ccccc1[N+](=O)[O-])CN1CCOCC1
• Canonical SMILES: O=C1OC(CN1/N=C/c1ccccc1[N+](=O)[O-])CN1CCOCC1
• InChI: InChI=1S/C15H18N4O5/c20-15-18(11-13(24-15)10-17-5-7-23-8-6-17)16-9-12-3-1-2-4-14(12)19(21)22/h1-4,9,13H,5-8,10-11H2
• InChIKey: PCYAMVONOKWOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[morpholin-4-yl(^2H₂)methyl]-3-{[(2-nitrophenyl)methylidene]amino}(^2H₃)-1,3-oxazolidin-2-one; 5-[morpholin-4-yl(^2H₂)methyl]-3-[(E)-[(2-nitrophenyl)methylidene]amino](^2H₃)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-[morpholin-4-yl(^2H₂)methyl]-3-{[(2-nitrophenyl)methylidene]amino}(^2H₃)-1,3-oxazolidin-2-one; 5-[morpholin-4-yl(^2H₂)methyl]-3-[(E)-[(2-nitrophenyl)methylidene]amino](^2H₃)-1,3-oxazolidin-2-one
• Synonyms: 5-(Morpholinomethyl)-3-(2-nitrobenzylidenamino)-2-oxazolidinone-d5; 2-NP-AMOZ-d5; 5-(4-Morpholinylmethyl)-3-[[(2-nitrophenyl)methylene]amino]-2-oxazolidinone-d5; 2-NP-AMOZ-d5; 5-(吗啉代甲基)-3-(2-硝基苄叉氨基)-2-噁唑烷酮-d5

Database IDs

• CAS Number: 1173097-59-0
• MDL Number: MFCD06656261
• PubChem SID: 162251820
• PubChem CID: 71312589

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.92985916
• LogD (pH = 7.4): 1.5617019
• Log P: 1.580298
• Molar Refractivity: 86.2048 cm^3
• Polarizability: 32.260643 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C15H13D5N4O5

DETAILS

Sigma Aldrich - 34009

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

Toronto Research Chemicals - N894952

A labelled derivatized of AMOZ (A634600), a metabolite of Nitrofuran.

REFERENCES

• Vroomen, L., et al.: Toxicol. Appl. Pharmacol., 95, 53 (1988)
• Delatour, T., et al.: J. Agric. Food Chem., 51, 6371 (1988)
• Stadler, R., et al.: Analyst, 129, 276 (1988)