methyl 2-[5-(4-bromophenyl)-2-sulfanyl-1H-imidazol-1-yl]acetate

• ChemBase ID: 116727
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(S)ncc1c1ccc(cc1)Br
• InChI: InChI=1S/C12H11BrN2O2S/c1-17-11(16)7-15-10(6-14-12(15)18)8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,18)
• InChIKey: PLNIYAFTORPKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(4-bromophenyl)-2-sulfanyl-1H-imidazol-1-yl]acetate
• IUPAC Traditional name: methyl 2-[5-(4-bromophenyl)-2-sulfanylimidazol-1-yl]acetate
• Synonyms: methyl [5-(4-bromophenyl)-2-mercapto-1H-imidazol-1-yl]acetate

Database IDs

• MDL Number: MFCD11986837
• PubChem SID: 162101040
• PubChem CID: 33678987

CALCULATED PROPERTIES

• Acid pKa: 7.583491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7134879
• LogD (pH = 7.4): 2.60559
• Log P: 2.8157656
• Molar Refractivity: 74.8828 cm^3
• Polarizability: 30.183096 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.375

Product Information

• Purity: 95+%