3-ethoxy-2-(pyridin-3-ylmethoxy)benzoic acid

• ChemBase ID: 279861
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: c1(c(OCc2cnccc2)c(OCC)ccc1)C(=O)O
• Canonical SMILES: CCOc1cccc(c1OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C15H15NO4/c1-2-19-13-7-3-6-12(15(17)18)14(13)20-10-11-5-4-8-16-9-11/h3-9H,2,10H2,1H3,(H,17,18)
• InChIKey: OCMRDBXFRWMYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-(pyridin-3-ylmethoxy)benzoic acid
• IUPAC Traditional name: 3-ethoxy-2-(pyridin-3-ylmethoxy)benzoic acid
• Synonyms: 3-ethoxy-2-(pyridin-3-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD08444992
• PubChem SID: 164335771
• PubChem CID: 16228417

CALCULATED PROPERTIES

• Acid pKa: 3.4512506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41114157
• LogD (pH = 7.4): -1.0871938
• Log P: 1.16177
• Molar Refractivity: 73.4449 cm^3
• Polarizability: 28.239954 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%