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

• ChemBase ID: 82395
• Molecular Formular: C5H4Cl2N2O2
• Molecular Mass: 195.00346
• Monoisotopic Mass: 193.96498274
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2O2/c6-4-5(7)9(2-8-4)1-3(10)11/h2H,1H2,(H,10,11)
• InChIKey: LAKBJWRGGUVXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566434
• PubChem SID: 162069514
• PubChem CID: 606695

CALCULATED PROPERTIES

• Acid pKa: 2.4069817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0484853
• LogD (pH = 7.4): -2.802886
• Log P: -0.09712443
• Molar Refractivity: 40.6661 cm^3
• Polarizability: 15.516796 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant