6-(3-methoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811649
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: OC(=O)c1ccc(nc1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-11-4-2-3-9(7-11)12-6-5-10(8-14-12)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: IMCPEUZGVSCIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-methoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(3-METHOXYPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 887976-16-1

CALCULATED PROPERTIES

• Acid pKa: 3.8924305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5274673
• LogD (pH = 7.4): -0.9994543
• Log P: 1.9931756
• Molar Refractivity: 62.3847 cm^3
• Polarizability: 25.221579 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%