ethyl 2-cyano-2-acetamidoacetate

• ChemBase ID: 150744
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: CCOC(=O)C(C#N)NC(=O)C
• Canonical SMILES: CCOC(=O)C(NC(=O)C)C#N
• InChI: InChI=1S/C7H10N2O3/c1-3-12-7(11)6(4-8)9-5(2)10/h6H,3H2,1-2H3,(H,9,10)
• InChIKey: SLIRLABNGAZSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-acetamidoacetate
• IUPAC Traditional name: ethyl 2-cyano-2-acetamidoacetate
• Synonyms: N-Acetyl-2-cyanoglycine ethyl ester; Ethyl acetamidocyanoacetate; N-乙酰基-2-氰甘氨酸乙酯; 乙酰氨基氰醋酸乙酯; N-乙酰基-2-氰基甘氨酸乙酯

Database IDs

• CAS Number: 4977-62-2
• EC Number: 225-624-2
• MDL Number: MFCD00009133
• Beilstein Number: 879845
• PubChem SID: 162244904; 24894700
• PubChem CID: 95422

CALCULATED PROPERTIES

• Acid pKa: 7.2307596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78075486
• LogD (pH = 7.4): -1.1025594
• Log P: -0.77366006
• Molar Refractivity: 39.9243 cm^3
• Polarizability: 15.5717125 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C; 125-130 °C(lit.); 128-130°C

Safety Information

• Storage Condition: under inert gas
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (CHN); 97%; 98%
• Grade: purum
• Linear Formula: CH3CONHCH(CN)CO2C2H5

DETAILS

Sigma Aldrich - E9609

Packaging
10, 25 g in poly bottle