methyl 2-carbamoylacetate

• ChemBase ID: 152578
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: COC(=O)CC(=O)N
• Canonical SMILES: COC(=O)CC(=O)N
• InChI: InChI=1S/C4H7NO3/c1-8-4(7)2-3(5)6/h2H2,1H3,(H2,5,6)
• InChIKey: LSNSJCKGQREPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-carbamoylacetate
• IUPAC Traditional name: methyl 2-carbamoylacetate
• Synonyms: Methyl carbamoylacetate; Methyl malonate monoamide; Malonic acid monomethyl ester monoamide; Methyl carbamoyl acetate; Methyl malonamate; Methyl 3-amino-3-oxopropanoate; 丙二酸单甲酯单酰胺; 甲基丙二酰胺

Database IDs

• CAS Number: 51513-29-2
• MDL Number: MFCD00674533
• Beilstein Number: 2237801
• PubChem SID: 24882599; 162246723
• PubChem CID: 3595299

CALCULATED PROPERTIES

• Acid pKa: 12.793368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7588325
• LogD (pH = 7.4): -0.75883424
• Log P: -0.9921658
• Molar Refractivity: 25.5791 cm^3
• Polarizability: 10.216584 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C; 39-44 °C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 98%
• Linear Formula: NH2COCH2COOCH3

DETAILS

Sigma Aldrich - 63407

Packaging
10 g in glass bottle