4-(pyridin-3-ylmethoxy)benzoic acid

• ChemBase ID: 117488
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1ccc(OCc2cnccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1cccnc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)11-3-5-12(6-4-11)17-9-10-2-1-7-14-8-10/h1-8H,9H2,(H,15,16)
• InChIKey: WIYQURISXJRWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-ylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(pyridin-3-ylmethoxy)benzoic acid
• Synonyms: 4-(pyridin-3-ylmethoxy)benzoic acid

Database IDs

• CAS Number: 898138-45-9
• MDL Number: MFCD08098736
• PubChem SID: 162089836
• PubChem CID: 16228537

CALCULATED PROPERTIES

• Acid pKa: 4.201146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8046631
• LogD (pH = 7.4): -0.898047
• Log P: 1.1413796
• Molar Refractivity: 62.2331 cm^3
• Polarizability: 23.865158 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Partition Coefficient: 2.094
• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%; 95+%