3-(4,5-dibromo-2-methyl-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 120975
• Molecular Formular: C7H8Br2N2O2
• Molecular Mass: 311.95862
• Monoisotopic Mass: 309.89525151
• SMILES: n1(c(c(nc1C)Br)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(C)nc(c1Br)Br
• InChI: InChI=1S/C7H8Br2N2O2/c1-4-10-6(8)7(9)11(4)3-2-5(12)13/h2-3H2,1H3,(H,12,13)
• InChIKey: XHOSXAIGJWHWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dibromo-2-methyl-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4,5-dibromo-2-methylimidazol-1-yl)propanoic acid
• Synonyms: 3-(4,5-dibromo-2-methyl-1H-imidazol-1-yl)propanoic acid

Database IDs

• PubChem SID: 162215328
• PubChem CID: 13414443

CALCULATED PROPERTIES

• Acid pKa: 2.3817737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3857915
• LogD (pH = 7.4): -2.141314
• Log P: -0.19216412
• Molar Refractivity: 55.004 cm^3
• Polarizability: 21.265675 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true