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| CAS No.: | 555-84-0 |
|---|---|
| Name: | Nifuradene |
| Molecular Structure: | |
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| Formula: | C8H8 N4 O4 |
| Molecular Weight: | 224.176 |
| Synonyms: | 2-Imidazolidinone,1-[(5-nitrofurfurylidene)amino]- (6CI,7CI,8CI);1-(5-Nitrofurfurylideneamino)imidazolidin-2-one; M 254;N-(5-Nitro-2-furfurylidene)-1-amino-2-imidazolidone;N-(5-Nitro-2-furfurylideneamino)-2-imidazolinone; NF 246; NSC 6470; Nifuraden;Nifuradene; Nifuradine; Oxafuradene; Renafur |
| Density: | 1.67g/cm3 |
| Melting Point: | 261.5-263° (dec) |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Solubility: | 88mg/L(temperature not stated) |
| Safety: | Suspected carcinogen with experimental carcinogenic data. Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 103.66000 |
| LogP: | 1.33680 |
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Chemistry
Molecule structure of Nifuradene (CAS NO.555-84-0) :
IUPAC Name: 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidin-2-one
Molecular Weight: 224.17352 g/mol
Molecular Formula: C8H8N4O4
Density: 1.67 g/cm3
Melting Point: 262 °C
Molar Volume: 133.7 cm3
Water Solubility: 98.5 mg/L
Polarizability: 20.72×10-24 cm3
Surface Tension: 78 dyne/cm
Atmospheric OH Rate Constant: 2.20E-11 cm3/molecule-sec at 25 °C
XLogP3: -0.6
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 224.054555
MonoIsotopic Mass: 224.054555
Topological Polar Surface Area: 101
Heavy Atom Count: 16
Complexity: 327
Canonical SMILES: C1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-]
Isomeric SMILES: C1CN(C(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI: InChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)/b10-5+
InChIKey of Nifuradene (CAS NO.555-84-0) : VSVAVMVWTLLTCH-BJMVGYQFSA-N
Toxicity Data With Reference
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | BEHAVIORAL: ANTIPSYCHOTIC LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION | Journal of Pharmacy and Pharmacology. Vol. 16, Pg. 663, 1964. |
| mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | BEHAVIORAL: ANTIPSYCHOTIC LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION | Journal of Pharmacy and Pharmacology. Vol. 16, Pg. 663, 1964. |
| rabbit | LD50 | oral | 538mg/kg (538mg/kg) | Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971. | |
| rat | LD50 | oral | 1681mg/kg (1681mg/kg) | Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971. |
Consensus Reports
IARC Cancer Review: Group 2B 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 Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1974,p. 181.(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) .
Safety Profile
Suspected carcinogen with experimental carcinogenic data. Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.
Specification
Nifuradene (CAS NO.555-84-0) is also called (1-(5-Nitro-2-furanyl)methyleneamino)imidazolin-2-one ; [(5-Nitrofurfurylidene)amino]-2-imidazolidinone ; Nifuradine ; 1-((5-Nitrofurfurylidene)amino)-2-imidazolidinone .