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

• ChemBase ID: 257606
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(C(=O)O)cc(c(c(c1)C)OCc1cnccc1)C
• Canonical SMILES: Cc1cc(cc(c1OCc1cccnc1)C)C(=O)O
• InChI: InChI=1S/C15H15NO3/c1-10-6-13(15(17)18)7-11(2)14(10)19-9-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: MPXYDASDOGSCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443181
• PubChem SID: 164313516
• PubChem CID: 16769933

CALCULATED PROPERTIES

• Acid pKa: 4.205966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8370838
• LogD (pH = 7.4): 0.13350295
• Log P: 2.1730216
• Molar Refractivity: 72.3155 cm^3
• Polarizability: 27.391884 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.293

Product Information

• Purity: 95%