5-(benzyloxy)-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 161892
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(nc(c(cn1)OCc1ccccc1)O)S
• Canonical SMILES: Sc1ncc(c(n1)O)OCc1ccccc1
• InChI: InChI=1S/C11H10N2O2S/c14-10-9(6-12-11(16)13-10)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,13,14,16)
• InChIKey: XYJYTCCZTNWCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 5-(benzyloxy)-2-sulfanylpyrimidin-4-ol
• Synonyms: 2,3-Dihydro-5-(phenylmethoxy)-2-thioxo-4-pyrimidinone; 2-Mercapto-4-hydroxy-5-(benzyloxy)pyrimidine; NSC 95992; 5-(Benzyloxy)-2-thiouracil

Database IDs

• CAS Number: 63204-39-7
• PubChem SID: 162256027
• PubChem CID: 2728131

CALCULATED PROPERTIES

• Acid pKa: 9.120084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6793215
• LogD (pH = 7.4): 2.6715367
• Log P: 2.6794226
• Molar Refractivity: 64.0483 cm^3
• Polarizability: 24.335857 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B288450

Intermediate in the preparation of Buspirone derivatives.