ethyl 2-hydroxypyrimidine-4-carboxylate

• ChemBase ID: 65480
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(nc(ccn1)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1ccnc(n1)O
• InChI: InChI=1S/C7H8N2O3/c1-2-12-6(10)5-3-4-8-7(11)9-5/h3-4H,2H2,1H3,(H,8,9,11)
• InChIKey: NMPUSNGXXUGWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxypyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxypyrimidine-4-carboxylate
• Synonyms: Ethyl 2-hydroxypyrimidine-4-carboxylate

Database IDs

• CAS Number: 306961-02-4
• MDL Number: MFCD08275108
• PubChem SID: 162031219
• PubChem CID: 45082661

CALCULATED PROPERTIES

• Acid pKa: 12.869729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9710914
• LogD (pH = 7.4): 0.97108996
• Log P: 0.9710914
• Molar Refractivity: 41.0511 cm^3
• Polarizability: 15.525753 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.331
• Refractive Index: 1.567

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%