5-(benzyloxy)-4-hydroxypyridine-2-carbaldehyde

• ChemBase ID: 117492
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(c(cc(nc1)C=O)O)OCc1ccccc1
• Canonical SMILES: O=Cc1ncc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,16)
• InChIKey: YRFXMWHBGZBADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-4-hydroxypyridine-2-carbaldehyde
• IUPAC Traditional name: 5-(benzyloxy)-4-hydroxypyridine-2-carbaldehyde
• Synonyms: 5-(benzyloxy)-4-hydroxypyridine-2-carbaldehyde

Database IDs

• MDL Number: MFCD16653168
• PubChem SID: 162102721
• PubChem CID: 5140306

CALCULATED PROPERTIES

• Acid pKa: 10.0094795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4053743
• LogD (pH = 7.4): 2.4048002
• Log P: 2.4058554
• Molar Refractivity: 63.1566 cm^3
• Polarizability: 24.046299 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.032

Product Information

• Purity: 95+%