5-(benzyloxy)-4-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 117446
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(ncc(c(c1)O)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C13H11NO4/c15-11-6-10(13(16)17)14-7-12(11)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: TUJMNQZMSQDVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-4-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(benzyloxy)-4-hydroxypyridine-2-carboxylic acid
• Synonyms: 5-(Benzyloxy)-4-hydroxy-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 107550-30-1
• MDL Number: MFCD16653146
• PubChem SID: 162089405
• PubChem CID: 11053918

CALCULATED PROPERTIES

• Acid pKa: 1.0564482
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.280193
• LogD (pH = 7.4): -1.1926183
• Log P: 0.9304681
• Molar Refractivity: 63.842 cm^3
• Polarizability: 24.509039 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.782

Product Information

• Purity: 95+%