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

• ChemBase ID: 253356
• Molecular Formular: C15H12N2O2S
• Molecular Mass: 284.33298
• Monoisotopic Mass: 284.06194863
• SMILES: n1c2n(cc1CSc1ccc(C(=O)O)cc1)cccc2
• Canonical SMILES: OC(=O)c1ccc(cc1)SCc1nc2n(c1)cccc2
• InChI: InChI=1S/C15H12N2O2S/c18-15(19)11-4-6-13(7-5-11)20-10-12-9-17-8-2-1-3-14(17)16-12/h1-9H,10H2,(H,18,19)
• InChIKey: MIJFWPPINOKNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({imidazo[1,2-a]pyridin-2-ylmethyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 4-({imidazo[1,2-a]pyridin-2-ylmethyl}sulfanyl)benzoic acid
• Synonyms: 4-[(imidazo[1,2-a]pyridin-2-ylmethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD09040466
• PubChem SID: 164309266
• PubChem CID: 16227778

CALCULATED PROPERTIES

• Acid pKa: 4.0855017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.885518
• LogD (pH = 7.4): -0.3030899
• Log P: 0.95963234
• Molar Refractivity: 80.1895 cm^3
• Polarizability: 30.087711 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 103°C
• Hydrophobicity(logP): 3.14

Product Information

• Purity: 95%