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3-(5'-Nitrofurfuralamino)-2-oxazolidone(CAS No. 67-45-8)

3-(5'-Nitrofurfuralamino)-2-oxazolidone C8H7N3O5 (cas 67-45-8) Molecular Structure

67-45-8 Structure

Identification and Related Records

【Name】
3-(5'-Nitrofurfuralamino)-2-oxazolidone
【CAS Registry number】
67-45-8
【Synonyms】
Nitrofurazolidone
Giarlam
Furazolidon
Furazon
Furall
Roptazol
Coryzium
3-[(5-Nitrofurylidene)amino]-2-oxazolidone
3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone
Furoxane
Furaxone
2-Oxazolidinone, 3-[ (5-nitrofurfurylidene)amino]-
Furoxal
2-Oxazolidinone,3-[[(5-nitro-2-furanyl)methylene] amino]-
Neftin
Nitrofuroxon
Furoxon
Nicolen
2-Oxazolidinone, 3-[[ (5-nitro-2-furanyl)methylene]amino]-
Puradin
Medaron
2-Oxazolidinone, 3-[(5-nitrofurfurylidine)amino]-
2-Furanmethanimine, 5-nitro-N-(2-oxo-3-oxazolidinyl)-
Furazol
Furazolidine
N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone
Diafuron
Furozolidine
Prestwick_1067
3-[(5-nitro-2-furyl)methylideneamino]oxazolidin-2-one
3-[[(5-Nitro-2-furanyl)methylene]amino]-2-oxazolidinone
Trichofuron
Optazol
3-(5-Nitrofurfuralamino)-2-oxazolidone
Furoxone (TN)
Furazolidone (USP)
Furazolidone
NG-180
【EINECS(EC#)】
200-653-3
【Molecular Formula】
C8H7N3O5 (Products with the same molecular formula)
【Molecular Weight】
225.16
【Inchi】
InChI=1/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+
【Canonical SMILES】
C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]
【Isomers smiles】
C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]
【MOL File】
67-45-8.mol

Chemical and Physical Properties

【Appearance】
yellow powder or crystalline powder
【Density】
1.66 g/cm3
【Melting Point】
254-256°C (dec.)
【Boiling Point】
353.4 °C at 760 mmHg
【Refractive Index】
1.669
【Flash Point】
353.4 °C at 760 mmHg
【Water】
极微溶于氯仿、水、乙醇和四氯化碳,1L水中溶40mg该品。稍溶于二甲基甲酰胺。
【Solubilities】
Solubility in water (pH 6): approx 40 mg/l @ 25 deg C
【Color/Form】
Yellow crystals from DMF (N,N-dimethylformamide)
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents.
【HS Code】
29349990
【Storage temp】
0-6°C
【Spectral properties】
IR: 5187 (Coblentz Society spectral collection)
UV: 6985 (Sadtler Research Laboratories spectral collection)
【Computed Properties】
Molecular Weight:225.15828 [g/mol]
Molecular Formula:C8H7N3O5
XLogP3:-0.1
H-Bond Donor:0
H-Bond Acceptor:6
Rotatable Bond Count:2
Exact Mass:225.03857
MonoIsotopic Mass:225.03857
Topological Polar Surface Area:101
Heavy Atom Count:16
Formal Charge:0
Complexity:326
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3.8
Conformer Sampling RMSD:0.6
CID Conformer Count:6

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R62
【Safety Statements 】
S36
【Safety】

Poison by ingestion and intraperitoneal routes. Human systemic effects by ingestion: dyspnea, respiratory depression, and eosinophilia. Experimental reproductive effects. Human mutation data reported. Questionable carcinogen. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes:?Xn
Risk Statements: 62-40
R62:Risk of impaired fertility.?
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 36-22
S36:Wear suitable protective clothing.?
S22:Do not breathe dust.
WGK Germany: 3

【Formulations/Preparations】
Furoxone tablets, 100 mg; liquid composition: each 15 ml tablespoonful contains Furoxone 50 mg per 15 ml (3.33 mg per ml) in a lightyellow aqueous vehicle
【Exposure Standards and Regulations】
Furazolidone aerosol powder. (a) The product contains either 4 or 10 percent furazolidone in inert dispersing agent and propellant. ... (c) Indications of use: (i) Dogs. For treatment or prevention of bacterial infection of superficial wounds, abrasions, lacerations, and pyogenic dermatitis. (ii) Horses. For treatment or prevention of bacterial infection of superficial wounds, abrasions, lacerations, and following firing (heat or electrocautery) ... (iv) Horses and ponies. For treatment or prevention of bacterial infection of superficial wounds, abrasions, lacerations, caused by Staphylococcus aureus, Streptococcus ssp. and Proteus spp. sensitive to furazolidone.
Furazolidone. A tolerance of zero is established for residues of furazolidone in the uncooked edible tissues of swine.
【Specification】

? 3-(5'-Nitrofurfuralamino)-2-oxazolidone , with CAS number of 67-45-8, can be called N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone ; N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one ; Nicolen ; Nifurazolidonum ; Optazol ; Furox Aerosol Powder (Veterinary) ; 5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine ; 3-(((5-Nitro-2-furanyl)methylene)amino)-2-oxazolidinone ; 2-Oxazolidinone, 3-(((5-nitro-2-furanyl)methylene)amino)- ; 2-Oxazolidinone, 3-((5-nitrofurfurylidine)amino)- ; 2-Furanmethanimine, 5-nitro-N-(2-oxo-3-oxazolidinyl)- .?3-(5'-Nitrofurfuralamino)-2-oxazolidone (CAS NO.67-45-8) is a fungicide with wide antimicrobial spectrum, be used as anti-infection drugs, used in the treatment of bacterial dysentery, enteritis, also used for treatment of vaginal infection, in recent years, also used for Typhoid, and the effect is good.

【Octanol/Water Partition Coefficient】
log Kow= -0.04 [Debnath AK et al; J Med Chem 34: 786-797 (1991)] PubMed Abstract
【Report】

IARC Cancer Review: Group 3 IMEMDT ?? IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:?) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT ?? IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 31 ,1983,p. 141.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:?) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Prepn: GB 735136; G. Gever, US 2742462; G.D. Drake et al., US 2759931; G. Gever, C.J. O'Keefe, US 2927110 (1955, 1956, 1956, 1960 all to Norwich); G. Gever et al., J. Am. Chem. Soc. 77, 2277 (1955).
U.S. Production

(1976-1978) Annual production 450 kg
【Usage】
Antimicrobial.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects.
- Substances capable of killing agents causing urinary tract infections or of preventing them from spreading.
- Agents used to treat trichomonas infections.
- A chemically heterogeneous group of drugs that have in common the ability to block oxidative deamination of naturally occurring monoamines. (From Gilman, et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed, p414)
【Therapeutic Uses】
Furazolidone is used in the treatment of cholera when anti-infective therapy is indicated as an adjunct to fluid and electrolyte replacement.
Furazolidone is used for the specific and symptomatic treatment of diarrhea and enteritis caused by susceptible bacteria or protozoa.
Furazolidone ... often is prescribed /to treat giardiasis in/ children because the drug is available in a pleasant liquid formulation. ... Furazolidone is the only drug currently approved by the US FDA for treatment of giardiasis.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 570(SRC), determined from a water solubility of 40 mg/l(2) and a regression-derived equation(3), indicates that furazolidone is expected to have low mobility in soil(SRC). Volatilization of furazolidone from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 3.3X10-11 atm-cu m/mole(SRC), using a fragment constant estimation method(4). Furazolidone is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.6X10-6 mm Hg(SRC), determined from a fragment constant method(5). Biodegradation may be an important fate process in soil as the compound was degraded in aquaculture sediments; the main metabolite was 3-(4-cyano-2-oxybutylidene-amino)-2-oxazolidone(6).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 570(SRC), determined from a water solubility of 40 mg/l(2) and a regression-derived equation(3), indicates that furazolidone is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 3.3X10-11 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow of -0.04(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation may be an important fate process in water as the compound was degraded in aquaculture sediments; the main metabolite was 3-(4-cyano-2-oxybutylidene-amino)-2-oxazolidone(8).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), furazolidone, which has an estimated vapor pressure of 2.6X10-6 mm Hg at 25 deg C(SRC) determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase furazolidone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 15 hrs(SRC), calculated from its rate constant of 2.6X10-11 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Particulate-phase furazolidone may be removed from the air by wet and dry deposition(SRC). Field studies conducted during October and November, 1992 in Bergen, Norway showed that furazolidone was unstable in light when dissolved in seawater in quartz tubes and exposed for 20 days(4).

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