ethyl 2-hydroxy-6-methylpyrimidine-4-carboxylate

• ChemBase ID: 816157
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1c(nc(nc1C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)O
• InChI: InChI=1S/C8H10N2O3/c1-3-13-7(11)6-4-5(2)9-8(12)10-6/h4H,3H2,1-2H3,(H,9,10,12)
• InChIKey: OPQVHMZXJNJYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-6-methylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-6-methylpyrimidine-4-carboxylate
• Synonyms: ETHYL 2-HYDROXY-6-METHYLPYRIMIDINE-4-CARBOXYLATE

Database IDs

• CAS Number: 264606-77-1

CALCULATED PROPERTIES

• Acid pKa: 13.058206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1024615
• LogD (pH = 7.4): 1.1024606
• Log P: 1.1024616
• Molar Refractivity: 45.6426 cm^3
• Polarizability: 17.273304 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%