4-(pyridin-4-ylmethoxy)benzoic acid

• ChemBase ID: 117489
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1ccc(OCc2ccncc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1ccncc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)11-1-3-12(4-2-11)17-9-10-5-7-14-8-6-10/h1-8H,9H2,(H,15,16)
• InChIKey: BZNNDTCHJWVJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444817
• PubChem SID: 162102481
• PubChem CID: 16228253

CALCULATED PROPERTIES

• Acid pKa: 4.2664614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8025868
• LogD (pH = 7.4): -0.8637514
• Log P: 1.0852839
• Molar Refractivity: 62.2331 cm^3
• Polarizability: 23.864834 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Partition Coefficient: 2.095
• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%; 95+%