1-(6-chloro-2-methoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 815731
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(C)c1c(nc(cc1)Cl)OC
• Canonical SMILES: COc1nc(Cl)ccc1C(=O)C
• InChI: InChI=1S/C8H8ClNO2/c1-5(11)6-3-4-7(9)10-8(6)12-2/h3-4H,1-2H3
• InChIKey: ZXNBEQZZKUIUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-methoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-2-methoxypyridin-3-yl)ethanone
• Synonyms: 1-(6-chloro-2-methoxypyridin-3-yl)ethanone

Database IDs

• CAS Number: 1060806-87-2

CALCULATED PROPERTIES

• Acid pKa: 15.119824
• 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: 17.68277 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%