2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)acetic acid

• ChemBase ID: 123908
• Molecular Formular: C5H3BrCl2N2O2
• Molecular Mass: 273.89952
• Monoisotopic Mass: 271.87549471
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(Br)nc(c1Cl)Cl
• InChI: InChI=1S/C5H3BrCl2N2O2/c6-5-9-3(7)4(8)10(5)1-2(11)12/h1H2,(H,11,12)
• InChIKey: YAKIREHIYMFEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218261
• PubChem CID: 22271709

CALCULATED PROPERTIES

• Acid pKa: 2.129406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4172548
• LogD (pH = 7.4): -1.7590084
• Log P: 1.4907979
• Molar Refractivity: 48.2909 cm^3
• Polarizability: 18.755924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true