2-({imidazo[1,2-a]pyridin-2-ylmethyl}sulfanyl)benzoic acid

• ChemBase ID: 253156
• Molecular Formular: C15H12N2O2S
• Molecular Mass: 284.33298
• Monoisotopic Mass: 284.06194863
• SMILES: n1c2n(cc1CSc1c(C(=O)O)cccc1)cccc2
• Canonical SMILES: OC(=O)c1ccccc1SCc1nc2n(c1)cccc2
• InChI: InChI=1S/C15H12N2O2S/c18-15(19)12-5-1-2-6-13(12)20-10-11-9-17-8-4-3-7-14(17)16-11/h1-9H,10H2,(H,18,19)
• InChIKey: CBAVIAGQTYCOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({imidazo[1,2-a]pyridin-2-ylmethyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({imidazo[1,2-a]pyridin-2-ylmethyl}sulfanyl)benzoic acid
• Synonyms: 2-[(imidazo[1,2-a]pyridin-2-ylmethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD03150982
• PubChem SID: 164309066
• PubChem CID: 3261728

CALCULATED PROPERTIES

• Acid pKa: 3.3996058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7169415
• LogD (pH = 7.4): -0.43439463
• Log P: 0.79400885
• Molar Refractivity: 80.1895 cm^3
• Polarizability: 30.09254 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%