3-ethoxy-4-(pyridin-4-ylmethoxy)benzoic acid

• ChemBase ID: 254752
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: C(=O)(c1cc(c(OCc2ccncc2)cc1)OCC)O
• Canonical SMILES: CCOc1cc(ccc1OCc1ccncc1)C(=O)O
• InChI: InChI=1S/C15H15NO4/c1-2-19-14-9-12(15(17)18)3-4-13(14)20-10-11-5-7-16-8-6-11/h3-9H,2,10H2,1H3,(H,17,18)
• InChIKey: KNXPAMABGAEOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445022
• PubChem SID: 164310662
• PubChem CID: 16228444

CALCULATED PROPERTIES

• Acid pKa: 4.0762324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8462192
• LogD (pH = 7.4): -0.79136175
• Log P: 1.1475624
• Molar Refractivity: 73.4449 cm^3
• Polarizability: 28.23692 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%