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

• ChemBase ID: 254882
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: C(=O)(c1cc(c(OCc2cnccc2)cc1)OCC)O
• Canonical SMILES: CCOc1cc(ccc1OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C15H15NO4/c1-2-19-14-8-12(15(17)18)5-6-13(14)20-10-11-4-3-7-16-9-11/h3-9H,2,10H2,1H3,(H,17,18)
• InChIKey: LYHZAVRGJCTBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443123
• PubChem SID: 164310792
• PubChem CID: 16769879

CALCULATED PROPERTIES

• Acid pKa: 4.032953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82683504
• LogD (pH = 7.4): -0.83817834
• Log P: 1.3921355
• Molar Refractivity: 73.4449 cm^3
• Polarizability: 28.23724 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%