ethyl 2,3-dicyanopropanoate

• ChemBase ID: 168499
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(C(CC#N)C#N)OCC
• Canonical SMILES: CCOC(=O)C(C#N)CC#N
• InChI: InChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3
• InChIKey: NPZOLWMDTPEVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dicyanopropanoate
• IUPAC Traditional name: ethyl 2,3-dicyanopropanoate
• Synonyms: 2,3-Dicyanopropionic Acid Ethyl Ester; 2,3-Dicyanopropanoic Acid Ethyl Ester; Ethyl 2,3-Dicyanopropanoate; Ethyl 2,3-Dicyanopropionate; Ethyl 2,3-dicyanopropanoate

Database IDs

• CAS Number: 40497-11-8
• PubChem SID: 162262631
• PubChem CID: 10725530

CALCULATED PROPERTIES

• Acid pKa: 0.9162101
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7438385
• LogD (pH = 7.4): -1.7443863
• Log P: -0.045204345
• Molar Refractivity: 37.305 cm^3
• Polarizability: 14.162445 Å^3
• Polar Surface Area: 73.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Oil

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - E915950

An intermediate for insecticide.

REFERENCES

• Cole, L., et al.: Pestic. Biochem. Physiol., 46, 47 (1993)
• Cole, L., et al.: Life Sci., 56, 757 (1993)
• Hosie, A., et al.: Br. J. Pharmacol., 115, 909 (1993)