(2E)-3-(4-{imidazo[1,2-a]pyridin-2-ylmethoxy}phenyl)prop-2-enoic acid

• ChemBase ID: 250763
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: n1c2n(cc1COc1ccc(/C=C/C(=O)O)cc1)cccc2
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H14N2O3/c20-17(21)9-6-13-4-7-15(8-5-13)22-12-14-11-19-10-2-1-3-16(19)18-14/h1-11H,12H2,(H,20,21)/b9-6+
• InChIKey: UGISWITUTBOCEB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-{imidazo[1,2-a]pyridin-2-ylmethoxy}phenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-{imidazo[1,2-a]pyridin-2-ylmethoxy}phenyl)prop-2-enoic acid
• Synonyms: (2E)-3-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD07686072
• PubChem SID: 164306673
• PubChem CID: 7063873

CALCULATED PROPERTIES

• Acid pKa: 3.602156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8392217
• LogD (pH = 7.4): -0.38536075
• Log P: 0.9294973
• Molar Refractivity: 83.4919 cm^3
• Polarizability: 31.25801 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%