5-(2-methoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811609
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1cc(cc(c1)c1c(cccc1)OC)C(=O)O
• Canonical SMILES: COc1ccccc1c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-12-5-3-2-4-11(12)9-6-10(13(15)16)8-14-7-9/h2-8H,1H3,(H,15,16)
• InChIKey: FHOPLKRRJJNPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(2-METHOXYPHENYL)PYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 893732-61-1

CALCULATED PROPERTIES

• Acid pKa: 3.919863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12593788
• LogD (pH = 7.4): -1.3917792
• Log P: 1.5675154
• Molar Refractivity: 62.7567 cm^3
• Polarizability: 25.222527 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%