6-(4-methoxyphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811512
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1c(cccc1c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-10-7-5-9(6-8-10)11-3-2-4-12(14-11)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: AKGIUKXMBSFGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(4-methoxyphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(4-METHOXYPHENYL)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 86096-70-0

CALCULATED PROPERTIES

• Acid pKa: 0.9527412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75566834
• LogD (pH = 7.4): -0.63458127
• Log P: 1.3506202
• Molar Refractivity: 62.0127 cm^3
• Polarizability: 25.224144 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%