1-(5-chloro-2-hydroxypyridin-3-yl)ethan-1-one

• ChemBase ID: 801598
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(C)c1c(ncc(c1)Cl)O
• Canonical SMILES: Clc1cnc(c(c1)C(=O)C)O
• InChI: InChI=1S/C7H6ClNO2/c1-4(10)6-2-5(8)3-9-7(6)11/h2-3H,1H3,(H,9,11)
• InChIKey: DKYPZJQKRJUNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-hydroxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-hydroxypyridin-3-yl)ethanone
• Synonyms: 1-(5-CHLORO-2-HYDROXYPYRIDIN-3-YL)ETHANONE

Database IDs

• CAS Number: 1260663-14-6

CALCULATED PROPERTIES

• Acid pKa: 10.556515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8581537
• LogD (pH = 7.4): 1.8578594
• Log P: 1.8581578
• Molar Refractivity: 41.4031 cm^3
• Polarizability: 15.737573 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%