6-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase ID: 42807
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1(nc2n(c1)cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2n(c1)cc(n2)C(=O)O
• InChI: InChI=1S/C8H5FN2O2/c9-5-1-2-7-10-6(8(12)13)4-11(7)3-5/h1-4H,(H,12,13)
• InChIKey: ZZRCDROTHZQIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 6-Fluoroimidazo[1,2-a]pyridine-2-carboxylic acid; 2-Carboxy-6-fluoroimidazo[1,2-a]pyridine

Database IDs

• CAS Number: 367900-94-5; 367500-94-5
• MDL Number: MFCD07374363
• PubChem SID: 162047570
• PubChem CID: 22397508

CALCULATED PROPERTIES

• Acid pKa: 2.0131605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0525655
• LogD (pH = 7.4): -2.3516152
• Log P: -0.69861436
• Molar Refractivity: 43.037 cm^3
• Polarizability: 15.452618 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 260 °C; 259-260°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%