5-(benzyloxy)-2-methanesulfonylpyrimidine

• ChemBase ID: 161824
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(ncc(cn1)OCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(cn1)OCc1ccccc1
• InChI: InChI=1S/C12H12N2O3S/c1-18(15,16)12-13-7-11(8-14-12)17-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: UHXSHBYUMVBMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-methanesulfonylpyrimidine
• IUPAC Traditional name: 5-(benzyloxy)-2-methanesulfonylpyrimidine
• Synonyms: 5-(Benzyloxy)-2-(methylsulfonyl)-pyrimidine; 2-(Methylsulfonyl)-5-(phenylmethoxy)pyrimidine; 5-Benzyloxy-2-methylsulfonylpyrimidine

Database IDs

• CAS Number: 16290-89-4
• PubChem SID: 162255959
• PubChem CID: 2802902

CALCULATED PROPERTIES

• Acid pKa: 19.10773
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1356319
• LogD (pH = 7.4): 1.1356319
• Log P: 1.1356319
• Molar Refractivity: 67.7477 cm^3
• Polarizability: 26.67682 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - B286800

Intermediate in the preparation of Buspirone derivatives.