2-(benzyloxy)pyridine-4-carboxylic acid

• ChemBase ID: 262543
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1cc(ncc1)OCc1ccccc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)11-6-7-14-12(8-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
• InChIKey: JIVIAPHYBVSLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(benzyloxy)pyridine-4-carboxylic acid
• Synonyms: 2-(Benzyloxy)isonicotinic acid; 2-(benzyloxy)pyridine-4-carboxylic acid

Database IDs

• CAS Number: 467236-25-5
• MDL Number: MFCD11100038
• PubChem SID: 164318453
• PubChem CID: 22926272

CALCULATED PROPERTIES

• Acid pKa: 3.5710404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6500391
• LogD (pH = 7.4): -0.77888614
• Log P: 2.5744157
• Molar Refractivity: 62.5466 cm^3
• Polarizability: 23.873627 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%; 95+%