tert-butyl 2-[5-bromo-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-1-yl]acetate

• ChemBase ID: 64302
• Molecular Formular: C11H15BrN2O3S
• Molecular Mass: 335.2174
• Monoisotopic Mass: 333.99867535
• SMILES: n1(c(=O)c(cnc1SC)Br)CC(=O)OC(C)(C)C
• Canonical SMILES: CSc1ncc(c(=O)n1CC(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C11H15BrN2O3S/c1-11(2,3)17-8(15)6-14-9(16)7(12)5-13-10(14)18-4/h5H,6H2,1-4H3
• InChIKey: XYXNZAUIORCEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[5-bromo-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-1-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[5-bromo-2-(methylsulfanyl)-6-oxopyrimidin-1-yl]acetate
• Synonyms: tert-Butyl (5-Bromo-2-(methylthio)-6-oxopyrimidin-1-yl)acetate; tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate

Database IDs

• CAS Number: 308276-66-6
• MDL Number: MFCD09702025
• PubChem SID: 162030041
• PubChem CID: 11267651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5918434
• LogD (pH = 7.4): 2.5918434
• Log P: 2.5918434
• Molar Refractivity: 74.4343 cm^3
• Polarizability: 28.703915 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%