5-(benzyloxy)-2-(hydroxymethyl)pyridin-4-ol

• ChemBase ID: 45098
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c(cc(nc1)CO)O)OCc1ccccc1
• Canonical SMILES: OCc1ncc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16)
• InChIKey: IWJLZADTSIIYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(hydroxymethyl)pyridin-4-ol
• IUPAC Traditional name: 5-(benzyloxy)-2-(hydroxymethyl)pyridin-4-ol
• Synonyms: 5-(Benzyloxy)-2-(hydroxymethyl)-4-pyridinol

Database IDs

• CAS Number: 165948-37-8
• MDL Number: MFCD12922670
• PubChem SID: 162049861
• PubChem CID: 2801564

CALCULATED PROPERTIES

• Acid pKa: 10.332244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3310293
• LogD (pH = 7.4): 1.3323997
• Log P: 1.332932
• Molar Refractivity: 63.2515 cm^3
• Polarizability: 24.599789 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230 °C; 228-230°C
• Partition Coefficient: 1.583

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%