4-(pyridin-2-ylmethoxy)benzoic acid

• ChemBase ID: 117487
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1ccc(OCc2ncccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C13H11NO3/c15-13(16)10-4-6-12(7-5-10)17-9-11-3-1-2-8-14-11/h1-8H,9H2,(H,15,16)
• InChIKey: FONKVXGQOAAQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-ylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(pyridin-2-ylmethoxy)benzoic acid
• Synonyms: 4-(pyridin-2-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD08098737
• PubChem SID: 162102280
• PubChem CID: 16228188

CALCULATED PROPERTIES

• Acid pKa: 4.4576316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88181543
• LogD (pH = 7.4): -0.85977226
• Log P: 1.7090431
• Molar Refractivity: 61.7109 cm^3
• Polarizability: 23.866209 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Partition Coefficient: 2.056
• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%; 95+%