ethyl 2-(4-hydroxy-2-sulfanylpyrimidin-5-yl)acetate

• ChemBase ID: 797654
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: O(C(=O)Cc1c(nc(nc1)S)O)CC
• Canonical SMILES: CCOC(=O)Cc1cnc(nc1O)S
• InChI: InChI=1S/C8H10N2O3S/c1-2-13-6(11)3-5-4-9-8(14)10-7(5)12/h4H,2-3H2,1H3,(H2,9,10,12,14)
• InChIKey: AZQJLAUOZFTBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-hydroxy-2-sulfanylpyrimidin-5-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-hydroxy-2-sulfanylpyrimidin-5-yl)acetate
• Synonyms: Ethyl 2-(4-hydroxy-2-MercaptopyriMidin-5-yl)acetate

Database IDs

• CAS Number: 29571-39-9

CALCULATED PROPERTIES

• Acid pKa: 9.014521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2529426
• LogD (pH = 7.4): 1.2430414
• Log P: 1.2530712
• Molar Refractivity: 53.7978 cm^3
• Polarizability: 20.429922 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%