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

• ChemBase ID: 811510
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1c(cccc1c1c(cccc1)OC)C(=O)O
• Canonical SMILES: COc1ccccc1c1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-12-8-3-2-5-9(12)10-6-4-7-11(14-10)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: YKISLHFFDIVAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 86696-69-7

CALCULATED PROPERTIES

• Acid pKa: 0.8441417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.794541
• LogD (pH = 7.4): -0.6565936
• Log P: 2.674411
• Molar Refractivity: 62.0127 cm^3
• Polarizability: 25.230356 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%