6-methyl-2-(methylsulfanyl)pyrimidin-4-ol

• ChemBase ID: 113161
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: n1c(nc(cc1O)C)SC
• Canonical SMILES: CSc1nc(C)cc(n1)O
• InChI: InChI=1S/C6H8N2OS/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)
• InChIKey: OCOHPSHRDKBGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(methylsulfanyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-2-(methylsulfanyl)pyrimidin-4-ol
• Synonyms: 6-Methyl-2-methylsulfanyl-pyrimidin-4-ol

Database IDs

• CAS Number: 6328-58-1
• MDL Number: MFCD00127898
• PubChem SID: 162097921
• PubChem CID: 235880

CALCULATED PROPERTIES

• Acid pKa: 12.26769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7789156
• LogD (pH = 7.4): 1.7789941
• Log P: 1.779001
• Molar Refractivity: 42.3131 cm^3
• Polarizability: 15.84284 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.882

Product Information

• Purity: 95+%; 97%