ethyl 4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase ID: 61615
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(nc(c(cn1)C(=O)OCC)O)SC
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)SC
• InChI: InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11)
• InChIKey: HDIWKNXVBQPJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-(methylthio)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 53554-29-3
• MDL Number: MFCD00023234
• PubChem SID: 162027356
• PubChem CID: 239049

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.6579149
• Log P: 2.6579158
• Molar Refractivity: 54.4955 cm^3
• Polarizability: 20.416397 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.168023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6579132

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 84%