4-(pyridin-3-ylmethoxy)phenol

• ChemBase ID: 260816
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1cc(COc2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)OCc1cccnc1
• InChI: InChI=1S/C12H11NO2/c14-11-3-5-12(6-4-11)15-9-10-2-1-7-13-8-10/h1-8,14H,9H2
• InChIKey: OVPLGULDVNFMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-ylmethoxy)phenol
• IUPAC Traditional name: 4-(pyridin-3-ylmethoxy)phenol
• Synonyms: 4-(pyridin-3-ylmethoxy)phenol

Database IDs

• MDL Number: MFCD11181724
• PubChem SID: 164316726
• PubChem CID: 43143358

CALCULATED PROPERTIES

• Acid pKa: 9.914491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9590552
• LogD (pH = 7.4): 2.0166717
• Log P: 2.01881
• Molar Refractivity: 56.9578 cm^3
• Polarizability: 22.137829 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%