5-(benzyloxy)-2-(methylsulfanyl)pyrimidin-4-ol

• ChemBase ID: 161826
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(nc(c(cn1)OCc1ccccc1)O)SC
• Canonical SMILES: CSc1ncc(c(n1)O)OCc1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c1-17-12-13-7-10(11(15)14-12)16-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,14,15)
• InChIKey: RXBPYORYAKTOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(methylsulfanyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(benzyloxy)-2-(methylsulfanyl)pyrimidin-4-ol
• Synonyms: 2-(Methylthio)-5-(phenylmethoxy)-4-pyrimidinone; NSC 94996; 5-(Benzyloxy)-2-(methylthio)-4-pyrimidinol

Database IDs

• CAS Number: 4874-30-0
• PubChem SID: 162255961
• PubChem CID: 261916

CALCULATED PROPERTIES

• Acid pKa: 12.650049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2144086
• LogD (pH = 7.4): 3.2144299
• Log P: 3.2144327
• Molar Refractivity: 68.7974 cm^3
• Polarizability: 26.17665 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B286855

Intermediate in the preparation of Buspirone derivatives.