ethyl 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)acetate

• ChemBase ID: 82650
• Molecular Formular: C7H7BrCl2N2O2
• Molecular Mass: 301.95268
• Monoisotopic Mass: 299.90679483
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1c(Br)nc(c1Cl)Cl
• InChI: InChI=1S/C7H7BrCl2N2O2/c1-2-14-4(13)3-12-6(10)5(9)11-7(12)8/h2-3H2,1H3
• InChIKey: WAWSCWUMEQDCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-bromo-4,5-dichloroimidazol-1-yl)acetate
• Synonyms: ethyl 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)acetate

Database IDs

• CAS Number: 154082-06-1
• MDL Number: MFCD00052134
• PubChem SID: 162069769
• PubChem CID: 2778892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2664728
• LogD (pH = 7.4): 2.2664814
• Log P: 2.2664814
• Molar Refractivity: 57.8086 cm^3
• Polarizability: 22.514881 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true