dibromo(1,2,3-13C3)propanediamide

• ChemBase ID: 166982
• Molecular Formular: C3H4Br2N2O2
• Molecular Mass: 262.86202451
• Monoisotopic Mass: 260.87401589
• SMILES: [13C]([13C](=O)N)([13C](=O)N)(Br)Br
• Canonical SMILES: N[13C](=O)[13C]([13C](=O)N)(Br)Br
• InChI: InChI=1S/C3H4Br2N2O2/c4-3(5,1(6)8)2(7)9/h(H2,6,8)(H2,7,9)/i1+1,2+1,3+1
• InChIKey: SWHQVMGRXIYDSF-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromo(1,2,3-^1^3C₃)propanediamide
• IUPAC Traditional name: dibromo(1,2,3-^1^3C₃)propanediamide
• Synonyms: 2,2-Dibromopropanediamide-13C3; 2,2-Dibromomalonamide-13C3; Dibromomalonic Acid Diamide-13C3; Dibromo Malonamide-13C3

Database IDs

• CAS Number: 1246815-05-3
• PubChem SID: 162261115
• PubChem CID: 71315941

CALCULATED PROPERTIES

• Acid pKa: 10.037357
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.53287053
• LogD (pH = 7.4): -0.5335116
• Log P: -0.53286237
• Molar Refractivity: 38.2212 cm^3
• Polarizability: 15.094564 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White to Off-White Solid
• Melting Point: 194-198°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D425602

A labelled antimicrobial agent-a compound for lipophilic fluid systems for fabric care.

REFERENCES

• Curini, M., et al.: Synlett, 813 (2000)
• Marigo, M., et al.: Chem. Eur. J., 10, 2133 (2000)