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5036-03-3

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Basic Information
CAS No.: 5036-03-3
Name: Nifurdazil
Molecular Structure:
Molecular Structure of 5036-03-3 (Nifurdazil)
Formula: C10H12 N4 O5
Molecular Weight: 268.229
Synonyms: 2-Imidazolidinone,1-(2-hydroxyethyl)-3-[(5-nitrofurfurylidene)amino]- (7CI,8CI);1-(2-Hydroxyethyl)-3(5-nitro-2-furfurylidenamino)imidazolidin-2-one;1-(2-Hydroxyethyl)-3-[(5-nitrofurfurylidene)amino]-2-imidazolidinone;Edrofuradene; NF 1010; NSC 220550; Nifurdazil
Density: 1.58g/cm3
Melting Point: 200.5°C
Boiling Point: 448.4°C at 760 mmHg
Flash Point: 225°C
Safety: Questionable carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 115.10000
LogP: 0.65060
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Chemistry

Molecule structure of Edrofuradene (CAS NO.5036-03-3):

IUPAC Name: 1-(2-Hydroxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidin-2-one 
Molecular Weight: 268.22608 g/mol
Molecular Formula: C10H12N4O5 
Density: 1.58 g/cm3 
Boiling Point: 448.4 °C at 760 mmHg 
Flash Point: 225 °C
Index of Refraction: 1.669
Molar Refractivity: 63.25 cm3
Molar Volume: 169.3 cm3
Polarizability: 25.07×10-24 cm3
Surface Tension: 72.8 dyne/cm 
Enthalpy of Vaporization: 74.5 kJ/mol
Vapour Pressure: 7.95E-09 mmHg at 25 °C
XLogP3: -1.1
H-Bond Donor: 1
H-Bond Acceptor: 6
Rotatable Bond Count: 4
Exact Mass: 268.08077
MonoIsotopic Mass: 268.08077
Topological Polar Surface Area: 112
Heavy Atom Count: 19
Complexity: 383
Canonical SMILES: C1CN(C(=O)N1CCO)N=CC2=CC=C(O2)[N+](=O)[O-]
Isomeric SMILES: C1CN(C(=O)N1CCO)/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI: InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2/b11-7+
InChIKey of Edrofuradene (CAS NO.5036-03-3): VDDRCCQKLVNYHQ-YRNVUSSQSA-N

Toxicity Data With Reference

1.    

mma-sat 100 ng/plate

     MUREAV    Mutation Research. 48 (1977),295.
2.    

orl-rat TDLo:27 g/kg/46W-C:CAR

     JNCIAM    Journal of the National Cancer Institute. 51 (1973),403.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Questionable carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Edrofuradene (CAS NO.5036-03-3) is also called 1-(2-Hydroxyethyl)-3-((5-nitrofurfurylidene)amino)-2-imidazolidinone ; 1-(2-Hydroxyethyl)-3-(5-nitro-2-furanyl)methyleneamino-2-imidazolidinone ; 2-Imidazolidinone, 1-(2-hydroxyethyl)-3-(((5-nitro-2-furanyl)methylene)amino)- ; 5-24-01-00162 (Beilstein Handbook Reference) ; BRN 0765002 ; NF 1010 ; NSC 22055 ; NSC 220550 ; Nifurdazil ; Nifurdazilo ; Nifurdazilo [INN-Spanish] ; Nifurdazilum ; Nifurdazilum [INN-Latin] .