ethyl 2-hydroxy-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 245723
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(nc(nc1)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)O
• InChI: InChI=1S/C8H10N2O3/c1-3-13-7(11)6-4-9-8(12)10-5(6)2/h4H,3H2,1-2H3,(H,9,10,12)
• InChIKey: UNZAXNKEIQRZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-4-methylpyrimidine-5-carboxylate
• Synonyms: ethyl 2-hydroxy-4-methylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 6214-64-8
• MDL Number: MFCD01875049
• PubChem SID: 164301633
• PubChem CID: 665021

CALCULATED PROPERTIES

• Acid pKa: 12.430022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9166112
• LogD (pH = 7.4): 0.9166072
• Log P: 0.91661125
• Molar Refractivity: 46.0146 cm^3
• Polarizability: 17.268368 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): 1.393

Product Information

• Purity: 95%; 98%