ethyl 4-hydroxy-2-methanesulfonylpyrimidine-5-carboxylate

• ChemBase ID: 795882
• Molecular Formular: C8H10N2O5S
• Molecular Mass: 246.2404
• Monoisotopic Mass: 246.03104243
• SMILES: c1(c(nc(nc1)S(=O)(=O)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)S(=O)(=O)C
• InChI: InChI=1S/C8H10N2O5S/c1-3-15-7(12)5-4-9-8(10-6(5)11)16(2,13)14/h4H,3H2,1-2H3,(H,9,10,11)
• InChIKey: MKDNSIFBNVKQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-methanesulfonylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-methanesulfonylpyrimidine-5-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-(Methylsulfonyl)pyriMidine-5-carboxylate

Database IDs

• CAS Number: 1073372-19-6

CALCULATED PROPERTIES

• Acid pKa: 11.538911
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.87000674
• LogD (pH = 7.4): 0.8699762
• Log P: 0.87000716
• Molar Refractivity: 55.7402 cm^3
• Polarizability: 21.651293 Å^3
• Polar Surface Area: 106.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%