4-(3-methoxypyridin-2-yl)benzoic acid

• ChemBase ID: 290200
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: O=C(O)c1ccc(c2ncccc2OC)cc1
• Canonical SMILES: COc1cccnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-11-3-2-8-14-12(11)9-4-6-10(7-5-9)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: UPPWELHQGMFLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypyridin-2-yl)benzoic acid
• IUPAC Traditional name: 4-(3-methoxypyridin-2-yl)benzoic acid
• Synonyms: 4-(3-Methoxypyridin-2-yl)benzoic acid

Database IDs

• CAS Number: 849757-80-8
• PubChem SID: 180675731
• PubChem CID: 53426255

CALCULATED PROPERTIES

• Acid pKa: 3.699794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66188186
• LogD (pH = 7.4): -0.9194281
• Log P: 1.4520711
• Molar Refractivity: 62.3847 cm^3
• Polarizability: 25.222649 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%