6-phenylpyrimidine-2,4-diol

• ChemBase ID: 54307
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(cc(nc1O)O)c1ccccc1
• Canonical SMILES: Oc1nc(O)nc(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
• InChIKey: NCSMAVULYUCSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpyrimidine-2,4-diol
• IUPAC Traditional name: 6-phenylpyrimidine-2,4-diol
• Synonyms: 6-Phenyl-pyrimidine-2,4-diol

Database IDs

• CAS Number: 13345-09-0
• MDL Number: MFCD00128171
• PubChem SID: 162059070
• PubChem CID: 83360

CALCULATED PROPERTIES

• Acid pKa: 12.565474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.748924
• LogD (pH = 7.4): 2.7489212
• Log P: 2.748924
• Molar Refractivity: 51.7078 cm^3
• Polarizability: 20.706703 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%