ethyl 2-acetamidoacetate

• ChemBase ID: 84019
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: N(C(=O)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)C
• InChI: InChI=1S/C6H11NO3/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
• InChIKey: AMBDTBHJFINMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamidoacetate
• IUPAC Traditional name: ethyl 2-acetamidoacetate
• Synonyms: Ethyl 2-(acetylamino)acetate; Ethyl 2-acetamidoacetate; Ethyl acetamidoacetate; ETHYL ACETAMINOACETATE; ethyl 2-(acetylamino)acetate; 乙酰氨基醋酸乙酯

Database IDs

• CAS Number: 1906-82-7
• EC Number: 217-608-9
• MDL Number: MFCD00009173
• PubChem SID: 24894697; 162071135
• PubChem CID: 74702

CALCULATED PROPERTIES

• Acid pKa: 12.711591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.825927
• LogD (pH = 7.4): -0.8259288
• Log P: -0.82592696
• Molar Refractivity: 34.9649 cm^3
• Polarizability: 13.839958 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.); 43-46°C
• Boiling Point: 260 °C/712 mmHg(lit.); 260°C/711mm
• Flash Point: >113 °C; >113°C; >235.4 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CONHCH2CO2C2H5

DETAILS

MP Biomedicals - 05210752

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E9404

Packaging
25, 100 g in glass bottle