2-{imidazo[1,2-a]pyridin-3-yl}acetic acid hydrochloride

• ChemBase ID: 293379
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: O=C(O)Cc1cnc2ccccn12.Cl
• Canonical SMILES: OC(=O)Cc1cnc2n1cccc2.Cl
• InChI: InChI=1S/C9H8N2O2.ClH/c12-9(13)5-7-6-10-8-3-1-2-4-11(7)8;/h1-4,6H,5H2,(H,12,13);1H
• InChIKey: SGNOGHAGXLAOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[1,2-a]pyridin-3-yl}acetic acid hydrochloride
• IUPAC Traditional name: imidazo[1,2-a]pyridin-3-ylacetic acid hydrochloride
• Synonyms: 2-(Imidazo[1,2-a]pyridin-3-yl)acetic acid hydrochloride

Database IDs

• CAS Number: 127657-46-9
• PubChem SID: 180678910
• PubChem CID: 67780432

CALCULATED PROPERTIES

• Acid pKa: 3.869043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99955827
• LogD (pH = 7.4): -1.9697875
• Log P: -0.9541983
• Molar Refractivity: 47.1215 cm^3
• Polarizability: 17.504513 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%