3-{[(6-methylpyridin-3-yl)oxy]methyl}benzoic acid

• ChemBase ID: 274761
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: C(=O)(c1cc(COc2cnc(cc2)C)ccc1)O
• Canonical SMILES: Cc1ccc(cn1)OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-10-5-6-13(8-15-10)18-9-11-3-2-4-12(7-11)14(16)17/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: YUBDHBCHHWPSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-methylpyridin-3-yl)oxy]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(6-methylpyridin-3-yl)oxy]methyl}benzoic acid
• Synonyms: 3-{[(6-methylpyridin-3-yl)oxy]methyl}benzoic acid

Database IDs

• MDL Number: MFCD17154039
• PubChem SID: 164330671
• PubChem CID: 54593356

CALCULATED PROPERTIES

• Acid pKa: 3.9976966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55682075
• LogD (pH = 7.4): -0.94520277
• Log P: 0.7708216
• Molar Refractivity: 66.8246 cm^3
• Polarizability: 25.629072 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.075

Product Information

• Purity: 95%