ethyl 2-(tribromo-1H-imidazol-1-yl)acetate

• ChemBase ID: 82445
• Molecular Formular: C7H7Br3N2O2
• Molecular Mass: 390.85468
• Monoisotopic Mass: 387.80576347
• SMILES: n1(c(nc(c1Br)Br)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1c(Br)nc(c1Br)Br
• InChI: InChI=1S/C7H7Br3N2O2/c1-2-14-4(13)3-12-6(9)5(8)11-7(12)10/h2-3H2,1H3
• InChIKey: WGSUKEDYCMTXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(tribromo-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(tribromoimidazol-1-yl)acetate
• Synonyms: ethyl 2-(2,4,5-tribromo-1H-imidazol-1-yl)acetate

Database IDs

• CAS Number: 112995-48-9
• MDL Number: MFCD00067931
• PubChem SID: 162069564
• PubChem CID: 2778570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5665588
• LogD (pH = 7.4): 2.5665867
• Log P: 2.566587
• Molar Refractivity: 63.0064 cm^3
• Polarizability: 24.836054 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true