2-(pyridin-4-ylmethoxy)benzoic acid

• ChemBase ID: 254899
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(C(=O)O)c(OCc2ccncc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCc1ccncc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)11-3-1-2-4-12(11)17-9-10-5-7-14-8-6-10/h1-8H,9H2,(H,15,16)
• InChIKey: MSXCCHTWBPXRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08310590
• PubChem SID: 164310809
• PubChem CID: 16770160

CALCULATED PROPERTIES

• Acid pKa: 3.6885514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41256407
• LogD (pH = 7.4): -1.1526616
• Log P: 0.97848475
• Molar Refractivity: 62.2331 cm^3
• Polarizability: 23.86757 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%