4-(6-methoxypyridin-3-yl)benzoic acid

• ChemBase ID: 292106
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: O=C(O)c1ccc(c2ccc(OC)nc2)cc1
• Canonical SMILES: COc1ccc(cn1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-12-7-6-11(8-14-12)9-2-4-10(5-3-9)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: XFWSADQKNXINOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxypyridin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(6-methoxypyridin-3-yl)benzoic acid
• Synonyms: 4-(6-Methoxypyridin-3-yl)benzoic acid

Database IDs

• CAS Number: 219671-80-4
• MDL Number: MFCD06801887
• PubChem SID: 180677637
• PubChem CID: 4674259

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.0526247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0257412
• LogD (pH = 7.4): -0.638444
• Log P: 2.3529885
• Molar Refractivity: 63.0702 cm^3
• Polarizability: 25.218567 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 95+%