1-(5-chloro-6-methoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 814442
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(C)c1cnc(c(c1)Cl)OC
• Canonical SMILES: COc1ncc(cc1Cl)C(=O)C
• InChI: InChI=1S/C8H8ClNO2/c1-5(11)6-3-7(9)8(12-2)10-4-6/h3-4H,1-2H3
• InChIKey: IJYFRRQXGDJYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-6-methoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-6-methoxypyridin-3-yl)ethanone
• Synonyms: 1-(5-chloro-6-methoxypyridin-3-yl)ethanone

Database IDs

• CAS Number: 1196152-96-1

CALCULATED PROPERTIES

• Acid pKa: 15.659371
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3540506
• LogD (pH = 7.4): 1.3540518
• Log P: 1.3540518
• Molar Refractivity: 45.8854 cm^3
• Polarizability: 17.651407 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%