2-[({3-bromoimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]benzoic acid hydrobromide

• ChemBase ID: 265683
• Molecular Formular: C15H12Br2N2O2S
• Molecular Mass: 444.14098
• Monoisotopic Mass: 441.89862263
• SMILES: n12c(c(nc1cccc2)CSc1c(C(=O)O)cccc1)Br.Br
• Canonical SMILES: OC(=O)c1ccccc1SCc1nc2n(c1Br)cccc2.Br
• InChI: InChI=1S/C15H11BrN2O2S.BrH/c16-14-11(17-13-7-3-4-8-18(13)14)9-21-12-6-2-1-5-10(12)15(19)20;/h1-8H,9H2,(H,19,20);1H
• InChIKey: BAEDWKSZLNJZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-bromoimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]benzoic acid hydrobromide
• IUPAC Traditional name: 2-[({3-bromoimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]benzoic acid hydrobromide
• Synonyms: 2-[({3-bromoimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]benzoic acid hydrobromide

Database IDs

• MDL Number: MFCD14705825
• PubChem SID: 164321593
• PubChem CID: 47002484

CALCULATED PROPERTIES

• Acid pKa: 3.378762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0111593
• LogD (pH = 7.4): -0.3370253
• Log P: 1.5981984
• Molar Refractivity: 87.5943 cm^3
• Polarizability: 32.943874 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 3.53

Product Information

• Purity: 95%