5-methoxy-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 41024
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: n1c(c(cnc1S)OC)O
• Canonical SMILES: COc1cnc(nc1O)S
• InChI: InChI=1S/C5H6N2O2S/c1-9-3-2-6-5(10)7-4(3)8/h2H,1H3,(H2,6,7,8,10)
• InChIKey: CDFYFTSELDPCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 5-methoxy-2-sulfanylpyrimidin-4-ol
• Synonyms: 5-Methoxy-2-sulfanyl-4-pyrimidinol

Database IDs

• CAS Number: 6939-11-3
• MDL Number: MFCD00094470
• PubChem SID: 162045787
• PubChem CID: 2763759

CALCULATED PROPERTIES

• Acid pKa: 8.699326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9546847
• LogD (pH = 7.4): 0.9344951
• Log P: 0.9549496
• Molar Refractivity: 39.4357 cm^3
• Polarizability: 14.80961 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 266 °C; 255-266°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%