3-(pyrimidin-4-yloxy)phenol

• ChemBase ID: 241665
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(Oc2cc(O)ccc2)ccnc1
• Canonical SMILES: Oc1cccc(c1)Oc1ccncn1
• InChI: InChI=1S/C10H8N2O2/c13-8-2-1-3-9(6-8)14-10-4-5-11-7-12-10/h1-7,13H
• InChIKey: JVGPIEBXDUKZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-4-yloxy)phenol
• IUPAC Traditional name: 3-(pyrimidin-4-yloxy)phenol
• Synonyms: 3-(pyrimidin-4-yloxy)phenol

Database IDs

• MDL Number: MFCD14605719
• PubChem SID: 164297575
• PubChem CID: 61254148

CALCULATED PROPERTIES

• Acid pKa: 9.060371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8404322
• LogD (pH = 7.4): 1.8315784
• Log P: 1.8409148
• Molar Refractivity: 51.2575 cm^3
• Polarizability: 19.47747 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%