3,5-dimethyl-4-(pyridin-4-ylmethoxy)benzoic acid

• ChemBase ID: 279925
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(C(=O)O)cc(c(c(c1)C)OCc1ccncc1)C
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)C)OCc1ccncc1
• InChI: InChI=1S/C15H15NO3/c1-10-7-13(15(17)18)8-11(2)14(10)19-9-12-3-5-16-6-4-12/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: OOXJVUZFSILJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(pyridin-4-ylmethoxy)benzoic acid
• IUPAC Traditional name: 3,5-dimethyl-4-(pyridin-4-ylmethoxy)benzoic acid
• Synonyms: 3,5-dimethyl-4-(pyridin-4-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD08445077
• PubChem SID: 164335835
• PubChem CID: 16228498

CALCULATED PROPERTIES

• Acid pKa: 4.272067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8344482
• LogD (pH = 7.4): 0.16743565
• Log P: 2.116409
• Molar Refractivity: 72.3155 cm^3
• Polarizability: 27.391558 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.293

Product Information

• Purity: 95%