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

• ChemBase ID: 254754
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: C(=O)(c1cc(OCc2ccncc2)c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)C(=O)O
• InChI: InChI=1S/C14H13NO4/c1-18-12-3-2-11(14(16)17)8-13(12)19-9-10-4-6-15-7-5-10/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: ZWNJUVCXBMMSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442453
• PubChem SID: 164310664
• PubChem CID: 16769274

CALCULATED PROPERTIES

• Acid pKa: 4.083851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4951042
• LogD (pH = 7.4): -1.143798
• Log P: 0.79589975
• Molar Refractivity: 68.6963 cm^3
• Polarizability: 26.402042 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%