ethyl 4-hydroxypyrimidine-5-carboxylate

• ChemBase ID: 61123
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(ncnc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncnc1O
• InChI: InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-4H,2H2,1H3,(H,8,9,10)
• InChIKey: PLMIZYMXBHSARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxypyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxypyrimidine-5-carboxylate
• Synonyms: Ethyl 4-hydroxypyrimidine-5-carboxylate

Database IDs

• CAS Number: 4786-52-1
• MDL Number: MFCD00194922; MFCD00235034
• PubChem SID: 162026864
• PubChem CID: 96347

CALCULATED PROPERTIES

• Acid pKa: 12.23317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.350912
• LogD (pH = 7.4): 1.3509063
• Log P: 1.3509126
• Molar Refractivity: 41.7906 cm^3
• Polarizability: 15.516747 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.244

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%