3-(benzyloxy)-5-bromo-2-methylpyridin-4-ol

• ChemBase ID: 51141
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: c1(c(c(cnc1C)Br)O)OCc1ccccc1
• Canonical SMILES: Cc1ncc(c(c1OCc1ccccc1)O)Br
• InChI: InChI=1S/C13H12BrNO2/c1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: RTPDVDCGESIMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-5-bromo-2-methylpyridin-4-ol
• IUPAC Traditional name: 3-(benzyloxy)-5-bromo-2-methylpyridin-4-ol
• Synonyms: 3-(Benzyloxy)-5-bromo-2-methyl-4-pyridinol

Database IDs

• MDL Number: MFCD16140264
• PubChem SID: 162055904
• PubChem CID: 50853205

CALCULATED PROPERTIES

• Acid pKa: 9.423863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9185848
• LogD (pH = 7.4): 2.9149215
• Log P: 2.9189327
• Molar Refractivity: 69.1721 cm^3
• Polarizability: 26.696623 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%