2-{[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 245331
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: n1(c(ncc1)SCC(=O)O)c1c(c(Cl)ccc1)C
• Canonical SMILES: OC(=O)CSc1nccn1c1cccc(c1C)Cl
• InChI: InChI=1S/C12H11ClN2O2S/c1-8-9(13)3-2-4-10(8)15-6-5-14-12(15)18-7-11(16)17/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: OEWJHFVPLBRIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06655282
• PubChem SID: 164301241
• PubChem CID: 2998868

CALCULATED PROPERTIES

• Acid pKa: 3.7489119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3953218
• LogD (pH = 7.4): -0.2084341
• Log P: 1.927392
• Molar Refractivity: 82.3168 cm^3
• Polarizability: 28.328276 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.432

Product Information

• Purity: 95%