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

• ChemBase ID: 253261
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: n1c2n(cc1CC(=O)O)cccc2.Cl
• Canonical SMILES: OC(=O)Cc1nc2n(c1)cccc2.Cl
• InChI: InChI=1S/C9H8N2O2.ClH/c12-9(13)5-7-6-11-4-2-1-3-8(11)10-7;/h1-4,6H,5H2,(H,12,13);1H
• InChIKey: WFZSCQPAHBSKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19741-30-1
• MDL Number: MFCD09054656
• PubChem SID: 164309171
• PubChem CID: 43810456

CALCULATED PROPERTIES

• Acid pKa: 3.76359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9347886
• LogD (pH = 7.4): -1.9656339
• Log P: -0.8845026
• Molar Refractivity: 46.872 cm^3
• Polarizability: 17.504755 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%
• Salt Data: HCl