3-(4,5-dichloro-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 124106
• Molecular Formular: C6H6Cl2N2O2
• Molecular Mass: 209.03004
• Monoisotopic Mass: 207.9806328
• SMILES: n1c(c(n(c1)CCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C6H6Cl2N2O2/c7-5-6(8)10(3-9-5)2-1-4(11)12/h3H,1-2H2,(H,11,12)
• InChIKey: SWXRTOWAJZZOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dichloro-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4,5-dichloroimidazol-1-yl)propanoic acid
• Synonyms: 3-(4,5-dichloro-1H-imidazol-1-yl)propanoic acid

Database IDs

• PubChem SID: 162218459
• PubChem CID: 49651972

CALCULATED PROPERTIES

• Acid pKa: 2.8062637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4066697
• LogD (pH = 7.4): -2.5201058
• Log P: 0.38767397
• Molar Refractivity: 45.3655 cm^3
• Polarizability: 17.313145 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true