5-(morpholin-4-ylmethyl)-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one hydrochloride

• ChemBase ID: 133873
• Molecular Formular: C13H17ClN4O6
• Molecular Mass: 360.75028
• Monoisotopic Mass: 360.08366196
• SMILES: c1cc(oc1/C=N/N1CC(OC1=O)CN1CCOCC1)[N+](=O)[O-].Cl
• Canonical SMILES: O=C1OC(CN1/N=C/c1ccc(o1)[N+](=O)[O-])CN1CCOCC1.Cl
• InChI: InChI=1S/C13H16N4O6.ClH/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15;/h1-2,7,11H,3-6,8-9H2;1H/b14-7+
• InChIKey: PPSVFZXMDMUIGB-FJUODKGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one hydrochloride
• IUPAC Traditional name: furaltadone hydrochloride
• Synonyms: 5-(4-Morpholinylmethyl)-3-[[(5-nitro-2-furanyl)methylene]amino]-2-oxazolidinone Hydrochloride; 5-(Morpholinomethyl)-3-(5-nitrofurfurylidenamino)-2-oxazolidone Hydrochloride; Altafur; NF 260; Furazolin; Ibifur; Medifuran; Unifur; Valsyn; NF 269; NSC 53270; Furaltadone Hydrochloride; Furaltadone HCl; Furaltadone hydrochloride; 5-(4-吗啉基甲基)-3-(5-硝基-2-呋喃亚基氨基)-2-噁唑啉酮; 呋喃它酮 盐酸盐

Database IDs

• CAS Number: 3759-92-0
• EC Number: 223-169-4
• MDL Number: MFCD00058201
• PubChem SID: 24894991; 162228150
• PubChem CID: 9576185

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2571693
• LogD (pH = 7.4): 0.68455565
• Log P: 0.72983557
• Molar Refractivity: 76.8448 cm^3
• Polarizability: 29.283985 Å^3
• Polar Surface Area: 110.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Yellow Solid
• Melting Point: >220°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere
• RTECS: RQ3630000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl

DETAILS

Toronto Research Chemicals - F863400

A metabolite of Nitrofuran in milk. Antibacterial.

REFERENCES

• Lim, A., et al.: J. Bacteriol., 181, 2252 (1999)
• Martin, A., et al.: J. Clin. Microbiol., 43, 1612 (1999)
• Chu, P., et al.: J. Agric. Food Chem., 55, 2129 (1999)
• McCracken, R., et al.: Food Addit. Contam., 24, 26 (1999)