1-(4-hydroxyphenyl)-2-(pyridin-4-yl)ethan-1-one hydrobromide

• ChemBase ID: 280678
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: C(=O)(c1ccc(cc1)O)Cc1ccncc1.Br
• Canonical SMILES: Oc1ccc(cc1)C(=O)Cc1ccncc1.Br
• InChI: InChI=1S/C13H11NO2.BrH/c15-12-3-1-11(2-4-12)13(16)9-10-5-7-14-8-6-10;/h1-8,15H,9H2;1H
• InChIKey: IDVVAZBHTUJBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-2-(pyridin-4-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-2-(pyridin-4-yl)ethanone hydrobromide
• Synonyms: 1-(4-hydroxyphenyl)-2-(pyridin-4-yl)ethan-1-one hydrobromide

Database IDs

• MDL Number: MFCD20441588
• PubChem SID: 180666209
• PubChem CID: 54595360

CALCULATED PROPERTIES

• Acid pKa: 7.763688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7279669
• LogD (pH = 7.4): 1.6870953
• Log P: 1.8439955
• Molar Refractivity: 61.0067 cm^3
• Polarizability: 23.357143 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%