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

• ChemBase ID: 55464
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c1ccn2c(c1)nc(c2)C(CC)C(=O)O.Cl
• Canonical SMILES: CCC(c1nc2n(c1)cccc2)C(=O)O.Cl
• InChI: InChI=1S/C11H12N2O2.ClH/c1-2-8(11(14)15)9-7-13-6-4-3-5-10(13)12-9;/h3-8H,2H2,1H3,(H,14,15);1H
• InChIKey: GIBOMOWZBYDZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11983375
• PubChem SID: 162060227
• PubChem CID: 53444455

CALCULATED PROPERTIES

• Acid pKa: 3.915884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10451017
• LogD (pH = 7.4): -0.97584856
• Log P: 0.15938923
• Molar Refractivity: 56.0475 cm^3
• Polarizability: 21.171751 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false