5-bromo-4-ethylpyridin-2-ol

• ChemBase ID: 247198
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: n1c(cc(c(c1)Br)CC)O
• Canonical SMILES: CCc1cc(O)ncc1Br
• InChI: InChI=1S/C7H8BrNO/c1-2-5-3-7(10)9-4-6(5)8/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: NZALFHLBGAUFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-ethylpyridin-2-ol
• IUPAC Traditional name: 5-bromo-4-ethylpyridin-2-ol
• Synonyms: 5-bromo-4-ethylpyridin-2-ol

Database IDs

• MDL Number: MFCD22058400
• PubChem SID: 164303108
• PubChem CID: 71695406

CALCULATED PROPERTIES

• Acid pKa: 10.892589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7731643
• LogD (pH = 7.4): 2.7730696
• Log P: 2.7732084
• Molar Refractivity: 43.4605 cm^3
• Polarizability: 16.522364 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%