4-chloro-N-[2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

• ChemBase ID: 154841
• Molecular Formular: C18H12ClN3OS
• Molecular Mass: 353.82538
• Monoisotopic Mass: 353.0389607
• SMILES: c1ccn2c(c1)nc(c2NC(=O)c1ccc(cc1)Cl)c1cccs1
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1c(nc2n1cccc2)c1cccs1
• InChI: InChI=1S/C18H12ClN3OS/c19-13-8-6-12(7-9-13)18(23)21-17-16(14-4-3-11-24-14)20-15-5-1-2-10-22(15)17/h1-11H,(H,21,23)
• InChIKey: AZKMWHRDICVYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
• IUPAC Traditional name: 4-chloro-N-[2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
• Synonyms: DS2

Database IDs

• CAS Number: 374084-31-8
• MDL Number: MFCD01949910
• PubChem SID: 162248979
• PubChem CID: 979718

CALCULATED PROPERTIES

• Acid pKa: 11.260662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.313408
• LogD (pH = 7.4): 4.3543
• Log P: 4.354994
• Molar Refractivity: 97.1821 cm^3
• Polarizability: 37.3789 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: off-white to light tan powder

Safety Information

• German water hazard class: nwg
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H12ClN3OS

DETAILS

Sigma Aldrich - D5821

Biochem/physiol Actions
DS2 is a selective positive allosteric modulator of δ-GABAA receptors.