3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino](2H4)-1,3-oxazolidin-2-one

• ChemBase ID: 157471
• Molecular Formular: C8H7N3O5
• Molecular Mass: 225.15828
• Monoisotopic Mass: 225.03857034
• SMILES: C1COC(=O)N1/N=C/c1ccc(o1)[N+](=O)[O-]
• Canonical SMILES: O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2
• InChIKey: PLHJDBGFXBMTGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino](^2H₄)-1,3-oxazolidin-2-one; 3-{[(5-nitrofuran-2-yl)methylidene]amino}(^2H₄)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino](^2H₄)-1,3-oxazolidin-2-one; 3-{[(5-nitrofuran-2-yl)methylidene]amino}(^2H₄)-1,3-oxazolidin-2-one
• Synonyms: 3-[[(5-Nitro-2-furanyl)methylene]amino]-2-oxazolidinone-d4; 3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone-d4; Diafuron-d4; Furaxon-d4; Furazol-d4; Furazolidon-d4; Giardil-d4; Giarlam-d4; Medaron-d4; Ortazol-d4; Puradin-d4; Roptazol-d4; Tikofuran-d4; Topazone-d4; Trifurox-d4; Furazolidone-d4; 3-(5-Nitrofurfurylideneamino)-2-oxazolidinone-d4; Furazolidone-d4; 呋喃唑酮-d4

Database IDs

• CAS Number: 1217222-76-8
• MDL Number: MFCD04973442
• PubChem SID: 162251608
• PubChem CID: 46781671

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8699244
• LogD (pH = 7.4): 0.8699244
• Log P: 0.8699244
• Molar Refractivity: 50.081 cm^3
• Polarizability: 18.652052 Å^3
• Polar Surface Area: 98.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 62
• Safety Statements: 36/37; 36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• GHS Precautionary statements: P281; P281-P201-P202-P308+P313-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C8D4H3N3O5

DETAILS

Sigma Aldrich - 32511

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - F864102

Labelled Furazolidone. Antimicrobial.

REFERENCES

• Yurchenco, J.A., et al.: Antimicrob. Chemother., 3, 1035 (1953)
• Sharma, C., et al.: J. Clin. Microbiol., 36, 756 (1953)