5-(benzyloxy)pyridine-3-carboxylic acid

• ChemBase ID: 815718
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: OC(=O)c1cc(cnc1)OCc1ccccc1
• Canonical SMILES: OC(=O)c1cncc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)11-6-12(8-14-7-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
• InChIKey: MWWYJDHPRJSMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(benzyloxy)pyridine-3-carboxylic acid
• Synonyms: 5-(benzyloxy)nicotinic acid

Database IDs

• CAS Number: 263270-34-4

CALCULATED PROPERTIES

• Acid pKa: 3.96962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19025584
• LogD (pH = 7.4): -1.3194472
• Log P: 1.5769473
• Molar Refractivity: 62.2331 cm^3
• Polarizability: 23.870842 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%