sodium imidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 101182
• Molecular Formular: C8H5N2NaO2
• Molecular Mass: 184.12727
• Monoisotopic Mass: 184.02487169
• SMILES: c1(nc2n(c1)cccc2)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1nc2n(c1)cccc2.[Na+]
• InChI: InChI=1S/C8H6N2O2.Na/c11-8(12)6-5-10-4-2-1-3-7(10)9-6;/h1-5H,(H,11,12);/q;+1/p-1
• InChIKey: NBBLRCAFOSWHBF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium imidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: sodium imidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: sodium imidazo[1,2-a]pyridine-2-carboxylate 0.5 hydrate

Database IDs

• CAS Number: 64951-08-2
• MDL Number: MFCD09064943
• PubChem SID: 162086732
• PubChem CID: 24229477

CALCULATED PROPERTIES

• Acid pKa: 2.012073
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2515572
• LogD (pH = 7.4): -2.5424895
• Log P: -0.78894603
• Molar Refractivity: 53.6577 cm^3
• Polarizability: 15.564522 Å^3
• Polar Surface Area: 57.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%