methyl 2-[(5-bromo-4-hydroxypyrimidin-2-yl)sulfanyl]acetate

• ChemBase ID: 91781
• Molecular Formular: C7H7BrN2O3S
• Molecular Mass: 279.11108
• Monoisotopic Mass: 277.93607509
• SMILES: n1c(nc(c(c1)Br)O)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)O)Br
• InChI: InChI=1S/C7H7BrN2O3S/c1-13-5(11)3-14-7-9-2-4(8)6(12)10-7/h2H,3H2,1H3,(H,9,10,12)
• InChIKey: DJGRHIUDLDQHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(5-bromo-4-hydroxypyrimidin-2-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(5-bromo-4-hydroxypyrimidin-2-yl)sulfanyl]acetate
• Synonyms: Methyl [(5-bromo-4-hydroxypyrimidin-2-yl)thio]acetate

Database IDs

• MDL Number: MFCD09702437
• PubChem SID: 162078480
• PubChem CID: 26967464

CALCULATED PROPERTIES

• Acid pKa: 11.412994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7289201
• LogD (pH = 7.4): 1.7288853
• Log P: 1.7289269
• Molar Refractivity: 56.3457 cm^3
• Polarizability: 21.648312 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant