5,6-dimethylpyrimidin-4-ol

• ChemBase ID: 114454
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(c(ncnc1C)O)C
• Canonical SMILES: Cc1c(C)ncnc1O
• InChI: InChI=1S/C6H8N2O/c1-4-5(2)7-3-8-6(4)9/h3H,1-2H3,(H,7,8,9)
• InChIKey: HKZKHJGXIOEURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethylpyrimidin-4-ol
• IUPAC Traditional name: 5,6-dimethylpyrimidin-4-ol
• Synonyms: 5,6-dimethylpyrimidin-4-ol; 5,6-DIMETHYL-PYRIMIDIN-4-OL; 5,6-dimethyl-4-pyrimidinol

Database IDs

• CAS Number: 34916-78-4
• MDL Number: MFCD00234217
• PubChem SID: 162099523
• PubChem CID: 15703383

CALCULATED PROPERTIES

• Acid pKa: 12.988364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98540765
• LogD (pH = 7.4): 0.98541796
• Log P: 0.9854192
• Molar Refractivity: 34.6494 cm^3
• Polarizability: 12.688903 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.18

Product Information

• Purity: 95%; 98%