Molecule structure of N-((3-(5-Nitro-2-furyl)-1,2,4-oxadiazol-5-yl)methyl)acetamide (CAS NO.36133-88-7):
IUPAC Name: N-[[3-(5-Nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
Molecular Weight: 252.18362 g/mol
Molecular Formula: C9H8N4O5
Density: 1.45 g/cm3
Index of Refraction: 1.557
Molar Refractivity: 55.97 cm3
Molar Volume: 173.8 cm3
Polarizability: 22.19×10-24 cm3
Surface Tension: 58.9 dyne/cm
XLogP3-AA: 0.2
H-Bond Donor: 1
H-Bond Acceptor: 7
Rotatable Bond Count: 3
Tautomer Count: 2
Exact Mass: 252.049469
MonoIsotopic Mass: 252.049469
Topological Polar Surface Area: 124
Heavy Atom Count: 18
Complexity: 333
Canonical SMILES: CC(=O)NCC1=NC(=NO1)C2=CC=C(O2)[N+](=O)[O-]
InChI: InChI=1S/C9H8N4O5/c1-5(14)10-4-7-11-9(12-18-7)6-2-3-8(17-6)13(15)16/h2-3H,4H2,1H3,(H,10,14)
InChIKey of N-((3-(5-Nitro-2-furyl)-1,2,4-oxadiazol-5-yl)methyl)acetamide (CAS NO.36133-88-7): KOURBVJNDMXAMA-UHFFFAOYSA-N
1. | mma-sat 1 µg/plate | MUREAV Mutation Research. 40 (1976),9. | ||
2. | dnr-sat 500 nmol/well | CNREA8 Cancer Research. 34 (1974),2266. | ||
3. | mmo-esc 300 nmol/well | CNREA8 Cancer Research. 34 (1974),2266. | ||
4. | mrc-esc 500 nmol/well | CNREA8 Cancer Research. 34 (1974),2266. |
EPA Genetic Toxicology Program.
Questionable carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
N-((3-(5-Nitro-2-furyl)-1,2,4-oxadiazol-5-yl)methyl)acetamide (CAS NO.36133-88-7) is also named as BRN 1085574 ;
N-(3-(5-Nitro-2-furanyl)-1,2,4-oxadiazol-5-yl)methylacetamide ; Nfoma ; Acetamide, N-((3-(5-nitro-2-furyl)-1,2,4-oxazol-5-yl)methyl)- .
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