4-methoxy-3-(pyridin-2-yl)benzoic acid

• ChemBase ID: 243297
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(cc(C(=O)O)ccc1OC)c1ncccc1
• Canonical SMILES: COc1ccc(cc1c1ccccn1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-12-6-5-9(13(15)16)8-10(12)11-4-2-3-7-14-11/h2-8H,1H3,(H,15,16)
• InChIKey: FWJIAMUVXKCWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(pyridin-2-yl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(pyridin-2-yl)benzoic acid
• Synonyms: 4-methoxy-3-(pyridin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD11932631
• PubChem SID: 164299207
• PubChem CID: 39226495

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.3541393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0255307
• LogD (pH = 7.4): -0.69980973
• Log P: 1.9599813
• Molar Refractivity: 62.3847 cm^3
• Polarizability: 25.221273 Å^3
• Polar Surface Area: 59.42 Å^2

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%