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

• ChemBase ID: 254737
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: C(=O)(c1cc(c(OCc2cnccc2)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C14H13NO4/c1-18-13-7-11(14(16)17)4-5-12(13)19-9-10-3-2-6-15-8-10/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: QPTDSROOSVUWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442636
• PubChem SID: 164310647
• PubChem CID: 16769446

CALCULATED PROPERTIES

• Acid pKa: 4.033552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47060323
• LogD (pH = 7.4): -1.1945647
• Log P: 1.0355468
• Molar Refractivity: 68.6963 cm^3
• Polarizability: 26.402372 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%