5-(4-methoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 237624
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(C(=O)O)cc(c2ccc(cc2)OC)cnc1
• Canonical SMILES: COc1ccc(cc1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-12-4-2-9(3-5-12)10-6-11(13(15)16)8-14-7-10/h2-8H,1H3,(H,15,16)
• InChIKey: LNDZESDZHPDHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(4-methoxyphenyl)pyridine-3-carboxylic acid

Database IDs

• CAS Number: 887973-52-6
• MDL Number: MFCD06254785
• PubChem SID: 164293534
• PubChem CID: 4738583

CALCULATED PROPERTIES

• Acid pKa: 3.9863734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13218078
• LogD (pH = 7.4): -1.388358
• Log P: 1.5004045
• Molar Refractivity: 62.7567 cm^3
• Polarizability: 25.216894 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 2.705

Product Information

• Purity: 95%; 98%