ethyl 2-cyano-4,4-diethoxybutanoate

• ChemBase ID: 168482
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: CCOC(CC(C(=O)OCC)C#N)OCC
• Canonical SMILES: CCOC(CC(C(=O)OCC)C#N)OCC
• InChI: InChI=1S/C11H19NO4/c1-4-14-10(15-5-2)7-9(8-12)11(13)16-6-3/h9-10H,4-7H2,1-3H3
• InChIKey: AHKACZDKUNMFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-4,4-diethoxybutanoate
• IUPAC Traditional name: ethyl 2-cyano-4,4-diethoxybutanoate
• Synonyms: Ethyl 2,2-Diethoxyethylcyanoacetate; 2-Cyano-4,4-diethoxybutyric Acid Ethyl Ester; Ethyl 2-Cyano-4,4-diethoxybutyrate

Database IDs

• CAS Number: 52133-67-2
• MDL Number: MFCD02094250
• PubChem SID: 162262614
• PubChem CID: 4151505

CALCULATED PROPERTIES

• Acid pKa: 6.4215026
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.138816
• LogD (pH = 7.4): 0.21124323
• Log P: 1.1873535
• Molar Refractivity: 58.7289 cm^3
• Polarizability: 23.048159 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Diethyl Ether; DMSO; Methanol
• Apperance: Colourless Liquid
• Boiling Point: 105-107°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

REFERENCES

• Reigan, P., et al.: Bioorg. Med. Chem. Lett., 14, 5247 (2004)