5-(2-hydroxyethyl)-6-methyl-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 250508
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: n1c(c(c(nc1S)C)CCO)O
• Canonical SMILES: OCCc1c(C)nc(nc1O)S
• InChI: InChI=1S/C7H10N2O2S/c1-4-5(2-3-10)6(11)9-7(12)8-4/h10H,2-3H2,1H3,(H2,8,9,11,12)
• InChIKey: ADOJVBUVXRZBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-6-methyl-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 5-(2-hydroxyethyl)-6-methyl-2-sulfanylpyrimidin-4-ol
• Synonyms: 5-(2-hydroxyethyl)-2-mercapto-6-methylpyrimidin-4-ol

Database IDs

• CAS Number: 21585-16-0
• MDL Number: MFCD00223744
• PubChem SID: 164306418
• PubChem CID: 1511006

CALCULATED PROPERTIES

• Acid pKa: 8.862547
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.76511824
• LogD (pH = 7.4): 0.7509427
• Log P: 0.7653025
• Molar Refractivity: 49.1349 cm^3
• Polarizability: 18.256506 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%