4-hydroxy-4-(pyridin-2-yl)butan-2-one

• ChemBase ID: 118969
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(C(c1ncccc1)O)C(=O)C
• Canonical SMILES: CC(=O)CC(c1ccccn1)O
• InChI: InChI=1S/C9H11NO2/c1-7(11)6-9(12)8-4-2-3-5-10-8/h2-5,9,12H,6H2,1H3
• InChIKey: NYKHQRHPWDLZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(pyridin-2-yl)butan-2-one
• IUPAC Traditional name: 4-hydroxy-4-(pyridin-2-yl)butan-2-one
• Synonyms: 4-hydroxy-4-(pyridin-2-yl)butan-2-one

Database IDs

• PubChem SID: 162107763
• PubChem CID: 236022

CALCULATED PROPERTIES

• Acid pKa: 13.613265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2773737
• LogD (pH = 7.4): 0.32561916
• Log P: 0.32627338
• Molar Refractivity: 44.2752 cm^3
• Polarizability: 17.487007 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds