3-(pyrimidin-2-yloxy)phenol

• ChemBase ID: 267426
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(ncccn1)Oc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C10H8N2O2/c13-8-3-1-4-9(7-8)14-10-11-5-2-6-12-10/h1-7,13H
• InChIKey: DKJBLDSOEVCZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-yloxy)phenol
• IUPAC Traditional name: 3-(pyrimidin-2-yloxy)phenol
• Synonyms: 3-(pyrimidin-2-yloxy)phenol

Database IDs

• MDL Number: MFCD12800358
• PubChem SID: 164323336
• PubChem CID: 47003020

CALCULATED PROPERTIES

• Acid pKa: 9.026504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9251137
• LogD (pH = 7.4): 1.9151638
• Log P: 1.9252434
• Molar Refractivity: 50.89 cm^3
• Polarizability: 19.482634 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%