ethyl 2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetate

• ChemBase ID: 250399
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(c(nc(nc1C)O)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(C)nc(nc1C)O
• InChI: InChI=1S/C10H14N2O3/c1-4-15-9(13)5-8-6(2)11-10(14)12-7(8)3/h4-5H2,1-3H3,(H,11,12,14)
• InChIKey: LBLLLBAXHRWWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetate
• Synonyms: ethyl (2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetate

Database IDs

• MDL Number: MFCD07345524
• PubChem SID: 164306309
• PubChem CID: 7063845

CALCULATED PROPERTIES

• Acid pKa: 13.358452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82814085
• LogD (pH = 7.4): 0.8281462
• Log P: 0.8281468
• Molar Refractivity: 54.6575 cm^3
• Polarizability: 20.863533 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%