ethyl 2-cyano-2-(pyrimidin-2-yl)acetate

• ChemBase ID: 286761
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: O=C(OCC)C(C#N)c1ncccn1
• Canonical SMILES: CCOC(=O)C(c1ncccn1)C#N
• InChI: InChI=1S/C9H9N3O2/c1-2-14-9(13)7(6-10)8-11-4-3-5-12-8/h3-5,7H,2H2,1H3
• InChIKey: CGJJSVUMDOTFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65364-63-8
• PubChem SID: 180672292
• PubChem CID: 14169570

CALCULATED PROPERTIES

• Acid pKa: 15.704798
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.527248
• LogD (pH = 7.4): 0.5272503
• Log P: 0.5272503
• Molar Refractivity: 48.4795 cm^3
• Polarizability: 18.413198 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 97%