4-(benzyloxy)pyridine-2-carboxylic acid

• ChemBase ID: 284741
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(C(=O)O)cc(OCc2ccccc2)ccn1
• Canonical SMILES: OC(=O)c1nccc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)12-8-11(6-7-14-12)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
• InChIKey: MKVBGJYWNVWGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11181375
• PubChem SID: 180670272
• PubChem CID: 20316392

CALCULATED PROPERTIES

• Acid pKa: 0.8731649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6788804
• LogD (pH = 7.4): 0.15191153
• Log P: 0.6924315
• Molar Refractivity: 61.8611 cm^3
• Polarizability: 23.87342 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%