ethyl 2-amino-2-cyanoacetate

• ChemBase ID: 65907
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: O(C(=O)C(N)C#N)CC
• Canonical SMILES: CCOC(=O)C(C#N)N
• InChI: InChI=1S/C5H8N2O2/c1-2-9-5(8)4(7)3-6/h4H,2,7H2,1H3
• InChIKey: JYGRVMQGWVVHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-amino-2-cyanoacetate
• Synonyms: Ethyl 2-amino-2-cyanoacetate

Database IDs

• CAS Number: 32683-02-6
• MDL Number: MFCD02233712
• PubChem SID: 162031646
• PubChem CID: 288716

CALCULATED PROPERTIES

• Acid pKa: 15.412994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5996822
• LogD (pH = 7.4): -0.5925977
• Log P: -0.59250665
• Molar Refractivity: 30.4805 cm^3
• Polarizability: 12.141806 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%