2-(ethylsulfanyl)-5-methylpyrimidin-4-ol

• ChemBase ID: 88674
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: n1c(nc(c(c1)C)O)SCC
• Canonical SMILES: CCSc1ncc(c(n1)O)C
• InChI: InChI=1S/C7H10N2OS/c1-3-11-7-8-4-5(2)6(10)9-7/h4H,3H2,1-2H3,(H,8,9,10)
• InChIKey: MPXDEUQRWKVZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-5-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-(ethylsulfanyl)-5-methylpyrimidin-4-ol
• Synonyms: 2-Ethylthio-4-hydroxy-5-methylpyrimidine 98%

Database IDs

• CAS Number: 13480-95-0
• MDL Number: MFCD00090547
• PubChem SID: 162075595
• PubChem CID: 598411

CALCULATED PROPERTIES

• Acid pKa: 13.247446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4140632
• LogD (pH = 7.4): 2.4140813
• Log P: 2.4140823
• Molar Refractivity: 47.5606 cm^3
• Polarizability: 17.67951 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant