3-(4-methoxyphenyl)pyridine-4-carboxylic acid

• ChemBase ID: 290790
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: O=C(O)c1ccncc1c1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1cnccc1C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-10-4-2-9(3-5-10)12-8-14-7-6-11(12)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: WNLJXXVBGINPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)pyridine-4-carboxylic acid
• Synonyms: 3-(4-Methoxyphenyl)isonicotinic acid

Database IDs

• CAS Number: 1258618-34-6
• PubChem SID: 180676321
• PubChem CID: 53222788

CALCULATED PROPERTIES

• Acid pKa: 3.6509643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02678824
• LogD (pH = 7.4): -1.45201
• Log P: 1.6883291
• Molar Refractivity: 62.7567 cm^3
• Polarizability: 25.221533 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%