ethyl 2-carbamoylacetate

• ChemBase ID: 90313
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: O(C(=O)CC(=O)N)CC
• Canonical SMILES: CCOC(=O)CC(=O)N
• InChI: InChI=1S/C5H9NO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H2,6,7)
• InChIKey: UVSPVEYCSVXYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamoylacetate
• IUPAC Traditional name: ethyl 2-carbamoylacetate
• Synonyms: Ethyl carbamoylacetate; Ethyl 3-amino-3-oxopropanoate; Ethyl malonate monoamide; 氨基甲酰乙酸乙酯; 3-氨基-3-氧代丙酸乙酯

Database IDs

• CAS Number: 7597-56-0
• MDL Number: MFCD00043150
• Beilstein Number: 1758870
• PubChem SID: 162077133; 24882594
• PubChem CID: 238112

CALCULATED PROPERTIES

• Acid pKa: 12.454411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4020246
• LogD (pH = 7.4): -0.40202835
• Log P: -0.63535786
• Molar Refractivity: 30.3277 cm^3
• Polarizability: 12.024231 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50 °C; 47-50°C

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: ≥95.0% (HPLC); 95+%
• Linear Formula: NH2COCH2COOCH2CH3

DETAILS

Sigma Aldrich - 63403

Packaging
2.5, 10 g in glass bottle