ethyl 2-(pyrimidin-5-yl)acetate

• ChemBase ID: 287222
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: CCOC(=O)Cc1cncnc1
• Canonical SMILES: CCOC(=O)Cc1cncnc1
• InChI: InChI=1S/C8H10N2O2/c1-2-12-8(11)3-7-4-9-6-10-5-7/h4-6H,2-3H2,1H3
• InChIKey: JYFYKRSTLSLCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyrimidin-5-yl)acetate
• IUPAC Traditional name: ethyl 2-(pyrimidin-5-yl)acetate
• Synonyms: Ethyl 2-(pyrimidin-5-yl)acetate

Database IDs

• CAS Number: 6214-48-8
• PubChem SID: 180672753
• PubChem CID: 21471619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19015804
• LogD (pH = 7.4): 0.19018541
• Log P: 0.19018576
• Molar Refractivity: 43.5476 cm^3
• Polarizability: 16.695803 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%