3-(pyridin-3-ylmethoxy)benzoic acid

• ChemBase ID: 259632
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1cc(OCc2cnccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)OCc1cccnc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)11-4-1-5-12(7-11)17-9-10-3-2-6-14-8-10/h1-8H,9H2,(H,15,16)
• InChIKey: MOEOUPZPWRMGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-ylmethoxy)benzoic acid
• IUPAC Traditional name: 3-(pyridin-3-ylmethoxy)benzoic acid
• Synonyms: 3-(pyridin-3-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09730843
• PubChem SID: 164315542
• PubChem CID: 16784114

CALCULATED PROPERTIES

• Acid pKa: 3.7842364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41687873
• LogD (pH = 7.4): -1.1773955
• Log P: 1.0959935
• Molar Refractivity: 62.2331 cm^3
• Polarizability: 23.865688 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%