pyridin-2-yl acetate

• ChemBase ID: 177168
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1cnc(cc1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccccn1
• InChI: InChI=1S/C7H7NO2/c1-6(9)10-7-4-2-3-5-8-7/h2-5H,1H3
• InChIKey: AEMXNRIHRLEYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-yl acetate
• IUPAC Traditional name: pyridin-2-yl acetate
• Synonyms: 2-Pyridinol Acetate; 2-Acetoxypyridine; 2-Pyridyl Acetate

Database IDs

• CAS Number: 3847-19-6
• PubChem SID: 164233078
• PubChem CID: 11400803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9545538
• LogD (pH = 7.4): 0.95725733
• Log P: 0.9572919
• Molar Refractivity: 35.347 cm^3
• Polarizability: 13.876024 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P991745

A pyridyl analog of Meperidine and Ketobemidone as analgesics.

REFERENCES

• Xu, Y., et al.: Nat. Biotechnol., 19, 148 (2001)
• Kierat, R., et al.: Bioorg. Med. Chem. Lett., 15, 4824 (2001)