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

• ChemBase ID: 123904
• Molecular Formular: C6H6Cl2N2O2
• Molecular Mass: 209.03004
• Monoisotopic Mass: 207.9806328
• SMILES: n1(c(c(nc1C)Cl)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C6H6Cl2N2O2/c1-3-9-5(7)6(8)10(3)2-4(11)12/h2H2,1H3,(H,11,12)
• InChIKey: XJIHUYMHASMNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218257
• PubChem CID: 49651919

CALCULATED PROPERTIES

• Acid pKa: 2.7188153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7245815
• LogD (pH = 7.4): -2.6614137
• Log P: -0.16407128
• Molar Refractivity: 45.1068 cm^3
• Polarizability: 17.238785 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true