2,2-dibromo-2-cyano(,1,2-13C3)acetamide

• ChemBase ID: 166960
• Molecular Formular: C3H2Br2N2O
• Molecular Mass: 244.84674451
• Monoisotopic Mass: 242.86345121
• SMILES: [13C]([13C](=O)N)(Br)(Br)[13C]#N
• Canonical SMILES: N#[13C][13C]([13C](=O)N)(Br)Br
• InChI: InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)/i1+1,2+1,3+1
• InChIKey: UUIVKBHZENILKB-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-2-cyano(,1,2-^1^3C₃)acetamide
• IUPAC Traditional name: 2,2-dibromo-2-cyano(,1,2-^1^3C₃)acetamide
• Synonyms: 2,2-Dibromo-2-cyanoacetamide-13C3; 2,2-Dibromo-3-nitrilopropanamide-13C3; Amerstat 300-13C3; BE 3S-13C3; Biomate 723-13C3; DBNPA-13C3; Dibromonitrilo-propionamide-13C3; Dowicil QK 20-13C3; Mucosin NT-13C3; NSC 98283-13C3; X-CIDE 508-13C3; Dibromocyanoacetamide-13C3

Database IDs

• PubChem SID: 162261093
• PubChem CID: 71315935

CALCULATED PROPERTIES

• Acid pKa: 4.435937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1519977
• LogD (pH = 7.4): -0.21067019
• Log P: 0.24330147
• Molar Refractivity: 35.3783 cm^3
• Polarizability: 13.68118 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; DMSO; Methanol
• Apperance: Orange Solid
• Melting Point: 115-118°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D425312

A labelled chemical additive to control bacterial contamination in ethanol fermentation.

REFERENCES

• Vaisanen, O., et al.: J. Ind. Microbio., 4, 419 (1989)
• Costerton, J., et al.: J. Bacteriol., 176, 2137 (1989)
• Pirttijarvi, T., et al.: J. Appl. Bacteriol., 81, 445 (1989)