{[(5-nitrofuran-2-yl)methylidene]amino}(13C,15N1)urea

• ChemBase ID: 157254
• Molecular Formular: C6H6N4O4
• Molecular Mass: 201.11571263
• Monoisotopic Mass: 201.03632932
• SMILES: c1cc(oc1/C=[15N]/[15NH][13C](=O)N)[N+](=O)[O-]
• Canonical SMILES: N[13C](=O)[15NH]/[15N]=C/c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/i6+1,8+1,9+1
• InChIKey: IAIWVQXQOWNYOU-LGJOFTTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(5-nitrofuran-2-yl)methylidene]amino}(^1^3C,^1^5N₁)urea; [(E)-[(5-nitrofuran-2-yl)methylidene]amino](^1^3C,^1^5N₁)urea
• IUPAC Traditional name: [(5-nitrofuran-2-yl)methylidene]amino(^1^3C,^1^5N₁)urea; (E)-[(5-nitrofuran-2-yl)methylidene]amino(^1^3C,^1^5N₁)urea
• Synonyms: 5-Nitro-2-furaldehyde semicarbazone-13C,15N2; Nitrofurazone-13C,15N2; Coxistat-13C,15N2; Furesol-13C,15N2; Mammex-13C,15N2; Nitrofurazone-13C,15N2; 2-[(5-Nitro-2-furanyl)methylene]hydrazinecarboxamide-13C,15N2; (5-Nitro-2-furfurylidenamino)urea-13C,15N2; 1-(5-Nitro-2-furfurylidene)semicarbazide-13C,15N2; Aldomycin-13C,15N2; Alfucin-13C,15N2; Amifur-13C,15N2; Babrocid-13C,15N2; Chemofuran-13C,15N2; 5-硝基-2-呋喃醛缩氨基脲-13C,15N2; 呋喃西林-13C,15N2

Database IDs

• CAS Number: 1217220-85-3
• MDL Number: MFCD16652529
• PubChem SID: 162251391
• PubChem CID: 46782486

CALCULATED PROPERTIES

• Acid pKa: 11.79266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13506359
• LogD (pH = 7.4): -0.13507818
• Log P: -0.13506338
• Molar Refractivity: 45.2106 cm^3
• Polarizability: 16.137276 Å^3
• Polar Surface Area: 126.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13CC5H6O415N2N2

DETAILS

Sigma Aldrich - 32512

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

Toronto Research Chemicals - N493882

Labelled Nitrofurazone. Anti-infective (topical). Antimicrobial.

REFERENCES

• Morris, et al.: Cancer Res., 29, 2145 (1969)
• Sanderson, H., et al.: Toxicol. Lett., 144, 383 (1969)