6-(3-methoxyphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811511
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1c(cccc1c1cc(ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-10-5-2-4-9(8-10)11-6-3-7-12(14-11)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: UTSGKGBUZVHCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methoxyphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3-methoxyphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3-METHOXYPHENYL)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 887982-11-8

CALCULATED PROPERTIES

• Acid pKa: 0.9407411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.772166
• LogD (pH = 7.4): -0.64366525
• Log P: 1.5204328
• Molar Refractivity: 62.0127 cm^3
• Polarizability: 25.22714 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%