methyl 4-(pyridin-3-yloxy)benzoate

• ChemBase ID: 267069
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1ccc(Oc2cnccc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C13H11NO3/c1-16-13(15)10-4-6-11(7-5-10)17-12-3-2-8-14-9-12/h2-9H,1H3
• InChIKey: NCGXAKPNWPIEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(pyridin-3-yloxy)benzoate
• IUPAC Traditional name: methyl 4-(pyridin-3-yloxy)benzoate
• Synonyms: methyl 4-(pyridin-3-yloxy)benzoate

Database IDs

• MDL Number: MFCD16040126
• PubChem SID: 164322979
• PubChem CID: 47002921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.21206
• LogD (pH = 7.4): 2.2587008
• Log P: 2.2593374
• Molar Refractivity: 62.1672 cm^3
• Polarizability: 24.177307 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%