1-(2-chloro-6-methoxypyridin-4-yl)ethan-1-one

• ChemBase ID: 814765
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(C)c1cc(nc(c1)OC)Cl
• Canonical SMILES: COc1nc(Cl)cc(c1)C(=O)C
• InChI: InChI=1S/C8H8ClNO2/c1-5(11)6-3-7(9)10-8(4-6)12-2/h3-4H,1-2H3
• InChIKey: MXPPYQGNKUFHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-methoxypyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-6-methoxypyridin-4-yl)ethanone
• Synonyms: 1-(2-chloro-6-methoxypyridin-4-yl)ethanone

Database IDs

• CAS Number: 864674-09-9

CALCULATED PROPERTIES

• Acid pKa: 15.541575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.574229
• LogD (pH = 7.4): 1.574229
• Log P: 1.574229
• Molar Refractivity: 46.9467 cm^3
• Polarizability: 17.680485 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%