5-methyl-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 286890
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: Sc1ncc(C)c(O)n1
• Canonical SMILES: Sc1ncc(c(n1)O)C
• InChI: InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
• InChIKey: ZLAQATDNGLKIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 5-methyl-2-sulfanylpyrimidin-4-ol
• Synonyms: 4-Hydroxy-5-methyl-2-mercaptopyrimidine

Database IDs

• CAS Number: 636-26-0
• MDL Number: MFCD00009777
• PubChem SID: 180672421
• PubChem CID: 720471

CALCULATED PROPERTIES

• Acid pKa: 8.914324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6258806
• LogD (pH = 7.4): 1.613451
• Log P: 1.6260422
• Molar Refractivity: 38.0137 cm^3
• Polarizability: 14.009665 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%