tert-butyl 2-cyano-2-(pyrazin-2-yl)acetate

• ChemBase ID: 253680
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: C(=O)(C(C#N)c1nccnc1)OC(C)(C)C
• Canonical SMILES: N#CC(c1nccnc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)8(6-12)9-7-13-4-5-14-9/h4-5,7-8H,1-3H3
• InChIKey: LWVNNGDSNSDZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyano-2-(pyrazin-2-yl)acetate
• IUPAC Traditional name: tert-butyl 2-cyano-2-(pyrazin-2-yl)acetate
• Synonyms: tert-butyl cyano(pyrazin-2-yl)acetate

Database IDs

• MDL Number: MFCD09376387
• PubChem SID: 164309590
• PubChem CID: 16227964

CALCULATED PROPERTIES

• Acid pKa: 8.640956
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5536648
• LogD (pH = 7.4): 0.52975714
• Log P: 0.553981
• Molar Refractivity: 56.5255 cm^3
• Polarizability: 22.066097 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.121

Product Information

• Purity: 95%