ethyl 2-(4-formyl-6-methylpyrimidin-2-yl)acetate

• ChemBase ID: 803668
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: O(C(=O)Cc1nc(cc(n1)C)C=O)CC
• Canonical SMILES: CCOC(=O)Cc1nc(C)cc(n1)C=O
• InChI: InChI=1S/C10H12N2O3/c1-3-15-10(14)5-9-11-7(2)4-8(6-13)12-9/h4,6H,3,5H2,1-2H3
• InChIKey: GSTWCKDAFZAILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-formyl-6-methylpyrimidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-formyl-6-methylpyrimidin-2-yl)acetate
• Synonyms: ETHYL (4-FORMYL-6-METHYLPYRIMIDIN-2-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 19.368412
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5057812
• LogD (pH = 7.4): 1.5057834
• Log P: 1.5057834
• Molar Refractivity: 53.9988 cm^3
• Polarizability: 20.395153 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%