methyl 2-(4-formylpyrimidin-2-yl)acetate

• ChemBase ID: 803672
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: O(C(=O)Cc1nc(ccn1)C=O)C
• Canonical SMILES: COC(=O)Cc1nccc(n1)C=O
• InChI: InChI=1S/C8H8N2O3/c1-13-8(12)4-7-9-3-2-6(5-11)10-7/h2-3,5H,4H2,1H3
• InChIKey: QMRCSAYGWRQMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-formylpyrimidin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-formylpyrimidin-2-yl)acetate
• Synonyms: METHYL (4-FORMYLPYRIMIDIN-2-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 19.326977
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95527124
• LogD (pH = 7.4): 0.95527154
• Log P: 0.95527154
• Molar Refractivity: 44.6587 cm^3
• Polarizability: 16.820118 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%