1-(2-chloro-5-hydroxypyridin-4-yl)ethan-1-one

• ChemBase ID: 814079
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(C)c1cc(ncc1O)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(=O)C)O
• InChI: InChI=1S/C7H6ClNO2/c1-4(10)5-2-7(8)9-3-6(5)11/h2-3,11H,1H3
• InChIKey: KOKAZIDUFAUFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-hydroxypyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-5-hydroxypyridin-4-yl)ethanone
• Synonyms: 1-(2-chloro-5-hydroxypyridin-4-yl)ethanone

Database IDs

• CAS Number: 1196153-84-0

CALCULATED PROPERTIES

• Acid pKa: 7.980213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4824753
• LogD (pH = 7.4): 1.3851383
• Log P: 1.4838774
• Molar Refractivity: 42.1509 cm^3
• Polarizability: 15.779738 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%