3-methoxy-4-(pyridin-2-ylmethoxy)benzoic acid

• ChemBase ID: 31768
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: C(=O)(c1cc(c(OCc2ncccc2)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OCc1ccccn1)C(=O)O
• InChI: InChI=1S/C14H13NO4/c1-18-13-8-10(14(16)17)5-6-12(13)19-9-11-4-2-3-7-15-11/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: NIDGSYUSLLRUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(pyridin-2-ylmethoxy)benzoic acid
• IUPAC Traditional name: 3-methoxy-4-(pyridin-2-ylmethoxy)benzoic acid
• Synonyms: 3-Methoxy-4-(pyridin-2-ylmethoxy)-benzoic acid; 3-methoxy-4-(pyridin-2-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD08442745
• PubChem SID: 160995075
• PubChem CID: 16495734

CALCULATED PROPERTIES

• Acid pKa: 4.292025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51535606
• LogD (pH = 7.4): -1.1730962
• Log P: 1.4713444
• Molar Refractivity: 68.1741 cm^3
• Polarizability: 26.403414 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.936

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%