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

• ChemBase ID: 34160
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: n1c(nc(cc1O)COC)SC
• Canonical SMILES: COCc1cc(O)nc(n1)SC
• InChI: InChI=1S/C7H10N2O2S/c1-11-4-5-3-6(10)9-7(8-5)12-2/h3H,4H2,1-2H3,(H,8,9,10)
• InChIKey: OWIFCBBLFPQMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-2-(methylsulfanyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(methoxymethyl)-2-(methylsulfanyl)pyrimidin-4-ol
• Synonyms: 6-(Methoxymethyl)-2-(methylthio)pyrimidin-4-ol; 4-Hydroxy-6-(methoxymethyl)-2-(methylthio)pyrimidine; 4-hydroxy-6-methoxymethyl-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 68087-13-8
• MDL Number: MFCD00052618
• PubChem SID: 160997467
• PubChem CID: 2730176

CALCULATED PROPERTIES

• Acid pKa: 11.905415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6048753
• LogD (pH = 7.4): 1.604866
• Log P: 1.6048795
• Molar Refractivity: 48.7665 cm^3
• Polarizability: 18.472572 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%