ethyl 2-(5-formylpyrimidin-2-yl)acetate

• ChemBase ID: 803808
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: O(C(=O)Cc1ncc(cn1)C=O)CC
• Canonical SMILES: CCOC(=O)Cc1ncc(cn1)C=O
• InChI: InChI=1S/C9H10N2O3/c1-2-14-9(13)3-8-10-4-7(6-12)5-11-8/h4-6H,2-3H2,1H3
• InChIKey: ITTICMJBAXSDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-formylpyrimidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-formylpyrimidin-2-yl)acetate
• Synonyms: ETHYL (5-FORMYLPYRIMIDIN-2-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 19.282099
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.53061396
• LogD (pH = 7.4): 0.53061444
• Log P: 0.53061444
• Molar Refractivity: 49.7925 cm^3
• Polarizability: 18.639101 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%