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

• ChemBase ID: 801597
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(C)c1c(nc(cc1)Cl)O
• Canonical SMILES: CC(=O)c1ccc(nc1O)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-4(10)5-2-3-6(8)9-7(5)11/h2-3H,1H3,(H,9,11)
• InChIKey: OOOJOZZOJNGEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-hydroxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-2-hydroxypyridin-3-yl)ethanone
• Synonyms: 1-(6-CHLORO-2-HYDROXYPYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 10.380911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0783293
• LogD (pH = 7.4): 2.077888
• Log P: 2.078335
• Molar Refractivity: 42.4644 cm^3
• Polarizability: 15.791341 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%