ethyl 6-hydroxy-2-sulfanylpyrimidine-4-carboxylate

• ChemBase ID: 815890
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: c1c(nc(nc1C(=O)OCC)S)O
• Canonical SMILES: CCOC(=O)c1cc(O)nc(n1)S
• InChI: InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-5(10)9-7(13)8-4/h3H,2H2,1H3,(H2,8,9,10,13)
• InChIKey: TUERDTSVYUIFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-2-sulfanylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxy-2-sulfanylpyrimidine-4-carboxylate
• Synonyms: 6-ETHOXYCARBONYL-4-HYDROXY-2-MERCAPTOPYRIMIDINE

Database IDs

• CAS Number: 6633-65-4

CALCULATED PROPERTIES

• Acid pKa: 8.740199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6585157
• LogD (pH = 7.4): 1.6400962
• Log P: 1.6587561
• Molar Refractivity: 49.3744 cm^3
• Polarizability: 18.594872 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%