methyl 3-fluoroimidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 124781
• Molecular Formular: C9H7FN2O2
• Molecular Mass: 194.1624832
• Monoisotopic Mass: 194.04915569
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C9H7FN2O2/c1-14-9(13)7-8(10)12-5-3-2-4-6(12)11-7/h2-5H,1H3
• InChIKey: XPFMBPZXBGQIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoroimidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-fluoroimidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: methyl 3-fluoroimidazo[1,2-a]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD03856166
• PubChem SID: 162219134
• PubChem CID: 717824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9801263
• LogD (pH = 7.4): 0.98034006
• Log P: 0.9803428
• Molar Refractivity: 47.7606 cm^3
• Polarizability: 17.496265 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.581

Product Information

• Purity: 95%